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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	-99.761570
Energy at 298.15K	-99.760772
HF Energy	-99.761570
Nuclear repulsion energy	27.462053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2209	2124	16.54
2	Σ	662	636	105.21
3	Π	212	204	50.39
3	Π	212	204	50.39

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.072
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9169	3.0929
C2	1.9169		1.1759
N3	3.0929	1.1759

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

using model chemistry: B3PW91/3-21G

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	-99.735694
Energy at 298.15K
HF Energy	-99.735694
Nuclear repulsion energy	25.931321

	hartrees
Energy at 0K	-99.770162
Energy at 298.15K	-99.769167
HF Energy	-99.770162
Nuclear repulsion energy	28.253060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2114	2032	145.04
2	Σ	773	743	136.87
3	Π	133	128	37.68
3	Π	133	128	37.68

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	0.536
2	C	-0.077
3	N	-0.459

	x	y	z	Total
	0.000	0.000	-8.603	8.603
CHELPG
AIM
ESP

<r²>	26.030
(<r²>)^1/2	5.102