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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	-99.751040
Energy at 298.15K	-99.750185
HF Energy	-99.751040
Nuclear repulsion energy	27.237768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2121	2085	22.10
2	Σ	638	628	94.98
3	Π	197	193	49.29
3	Π	197	193	49.29

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.089
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.029

	Li1	C2	N3
Li1		1.9329	3.1183
C2	1.9329		1.1854
N3	3.1183	1.1854

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

using model chemistry: B97D3/3-21G

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	-99.744548
Energy at 298.15K
HF Energy	-99.744548
Nuclear repulsion energy

	hartrees
Energy at 0K	-99.759431
Energy at 298.15K	-99.758367
HF Energy	-99.759431
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2028	1994	139.15
2	Σ	740	727	120.02
3	Π	117	115	35.66
3	Π	117	115	35.66

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	0.498
2	C	-0.047
3	N	-0.451

	x	y	z	Total
	0.000	0.000	-8.467	8.467
CHELPG
AIM
ESP

<r²>	26.469
(<r²>)^1/2	5.145