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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	-100.374380
Energy at 298.15K	-100.373464
HF Energy	-100.374380
Nuclear repulsion energy	27.794314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2255	2161	7.54
2	Σ	634	608	128.86
3	Π	175	168	34.06
3	Π	175	168	34.06

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		1.9096	3.0681
C2	1.9096		1.1585
N3	3.0681	1.1585

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

using model chemistry: mPW1PW91/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	-100.377417
Energy at 298.15K	-100.376660
HF Energy	-100.377417
Nuclear repulsion energy	29.481997

	hartrees
Energy at 0K	-100.378675
Energy at 298.15K	-100.377615
HF Energy	-100.378675
Nuclear repulsion energy	28.560020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2169	2078	173.27
2	Σ	722	692	163.16
3	Π	118	114	26.24
3	Π	118	113	26.24

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	0.213
2	C	0.191
3	N	-0.403

	x	y	z	Total
	0.000	0.000	-9.185	9.185
CHELPG
AIM
ESP

<r²>	25.717
(<r²>)^1/2	5.071