RobertNachbar/ConsistentForceField | Paclet Repository

RobertNachbar`ConsistentForceField`

NormalModeTable

NormalModeTable [modes,list]
	tabulates the normal modes specified by list .

Examples

(1)

Basic Examples

(1)

Compute the normal modes of ethylene:

In[1]:=

modes=

CFFNormalModes



CFFOptimizeGeometry

[Molecule["C=C"]];

Tabulate them in groups of three:

In[2]:=

NormalModeTable

[modes,#]&/@Partition[Range@Length@modes["Frequencies"],UpTo[3]]//Column[#,Spacings2]&

Out[2]=

	S[1]	S[2]	S[3]
λ	3097.09 wavenumbers	3084.85 wavenumbers	3003.51 wavenumbers
Symmetry	C 2h	C 2v	D 2h
IR active	False	True	False
r[1,2]	0 Å	0 Å	0.116663 Å
r[1,3]	0.527127 Å	-0.527662 Å	-0.507586 Å
r[1,4]	-0.527127 Å	0.527662 Å	-0.507586 Å
r[2,5]	0.527127 Å	0.527662 Å	-0.507586 Å
r[2,6]	-0.527127 Å	-0.527662 Å	-0.507586 Å
θ[2,1,3]	-9.16697 °	1.89302 °	-3.06286 °
θ[2,1,4]	9.16697 °	-1.89302 °	-3.06286 °
θ[3,1,4]	0 °	0 °	6.12571 °
θ[1,2,5]	-9.16697 °	-1.89302 °	-3.06286 °
θ[1,2,6]	9.16697 °	1.89302 °	-3.06286 °
θ[5,2,6]	0 °	0 °	6.12571 °
Φ[{3,4},1,2,{6,5}]	0 °	0 °	0 °
χ[1,2,3,4]	0 °	0 °	0 °
χ[2,1,6,5]	0 °	0 °	0 °

	S[4]	S[5]	S[6]
λ	2975.37 wavenumbers	1603.74 wavenumbers	1457.65 wavenumbers
Symmetry	C 2v	D 2h	C 2v
IR active	True	False	True
r[1,2]	0 Å	-0.349305 Å	0 Å
r[1,3]	0.509155 Å	-0.0400802 Å	-0.0108487 Å
r[1,4]	0.509155 Å	-0.0400802 Å	-0.0108487 Å
r[2,5]	-0.509155 Å	-0.0400802 Å	0.0108487 Å
r[2,6]	-0.509155 Å	-0.0400802 Å	0.0108487 Å
θ[2,1,3]	2.50196 °	19.5165 °	27.6355 °
θ[2,1,4]	2.50196 °	19.5165 °	27.6355 °
θ[3,1,4]	-5.00393 °	-39.0331 °	-55.271 °
θ[1,2,5]	-2.50196 °	19.5165 °	-27.6355 °
θ[1,2,6]	-2.50196 °	19.5165 °	-27.6355 °
θ[5,2,6]	5.00393 °	-39.0331 °	55.271 °
Φ[{3,4},1,2,{6,5}]	0 °	0 °	0 °
χ[1,2,3,4]	0 °	0 °	0 °
χ[2,1,6,5]	0 °	0 °	0 °

	S[7]	S[8]	S[9]
λ	1343.3 wavenumbers	1257.76 wavenumbers	1009.5 wavenumbers
Symmetry	D 2h	C 2h	D 2
IR active	False	False	False
r[1,2]	0.176189 Å	0 Å	0 Å
r[1,3]	0.0103481 Å	-0.0237772 Å	0 Å
r[1,4]	0.0103481 Å	0.0237772 Å	0 Å
r[2,5]	0.0103481 Å	-0.0237772 Å	0 Å
r[2,6]	0.0103481 Å	0.0237772 Å	0 Å
θ[2,1,3]	19.486 °	-33.7175 °	0 °
θ[2,1,4]	19.486 °	33.7175 °	0 °
θ[3,1,4]	-38.9721 °	0 °	0 °
θ[1,2,5]	19.486 °	-33.7175 °	0 °
θ[1,2,6]	19.486 °	33.7175 °	0 °
θ[5,2,6]	-38.9721 °	0 °	0 °
Φ[{3,4},1,2,{6,5}]	0 °	0 °	122.716 °
χ[1,2,3,4]	0 °	0 °	0 °
χ[2,1,6,5]	0 °	0 °	0 °

	S[10]	S[11]	S[12]
λ	916.218 wavenumbers	916.079 wavenumbers	791.72 wavenumbers
Symmetry	C 2h	C 2v	C 2v
IR active	False	True	True
r[1,2]	0 Å	0 Å	0 Å
r[1,3]	0 Å	0 Å	0.000928111 Å
r[1,4]	0 Å	0 Å	-0.000928111 Å
r[2,5]	0 Å	0 Å	-0.000928111 Å
r[2,6]	0 Å	0 Å	0.000928111 Å
θ[2,1,3]	0 °	0 °	26.7144 °
θ[2,1,4]	0 °	0 °	-26.7144 °
θ[3,1,4]	0 °	0 °	0 °
θ[1,2,5]	0 °	0 °	-26.7144 °
θ[1,2,6]	0 °	0 °	26.7144 °
θ[5,2,6]	0 °	0 °	0 °
Φ[{3,4},1,2,{6,5}]	0 °	0 °	0 °
χ[1,2,3,4]	77.0124 °	66.3112 °	0 °
χ[2,1,6,5]	77.0124 °	-66.3112 °	0 °

SeeAlso

RelatedGuides

▪

ConsistentForceField

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