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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	no	CS	¹A^'
1	3	yes	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.274905
Energy at 298.15K	-100.273988
HF Energy	-100.274905
Nuclear repulsion energy	27.778760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2253	2166	7.82
2	Σ	637	612	127.99
3	Π	175	168	34.14
3	Π	175	168	34.14

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.058
C2	0.000	0.000	-0.149
N3	0.000	0.000	1.010

	Li1	C2	N3
Li1		1.9086	3.0683
C2	1.9086		1.1596
N3	3.0683	1.1596

All results from a given calculation for LiCN (lithium cyanide)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (C*V LiCN)

Conformer 2 (CS)

Conformer 3 (C*V LiNC)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-100.278024
Energy at 298.15K	-100.277275
HF Energy	-100.278024
Nuclear repulsion energy	29.482567

	hartrees
Energy at 0K	-100.279099
Energy at 298.15K	-100.278034
HF Energy	-100.279099
Nuclear repulsion energy	28.546539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2167	2083	173.38
2	Σ	724	697	162.52
3	Π	117	113	26.11
3	Π	117	113	26.11

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

Number	Element	Mulliken
1	Li	0.175
2	C	0.206
3	N	-0.380

	x	y	z	Total
	0.000	0.000	-9.165	9.165
CHELPG
AIM
ESP

<r²>	25.748
(<r²>)^1/2	5.074