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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	-100.356167
Energy at 298.15K	-100.355233
HF Energy	-100.356167
Nuclear repulsion energy	27.771565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2265	2175	11.40
2	Σ	642	617	121.52
3	Π	169	162	42.94
3	Π	169	162	42.94

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.058
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.010

	Li1	C2	N3
Li1		1.9088	3.0688
C2	1.9088		1.1600
N3	3.0688	1.1600

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

using model chemistry: B1B95/6-311G**

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	-100.361012
Energy at 298.15K	-100.360274
HF Energy	-100.361012
Nuclear repulsion energy	29.457777

	hartrees
Energy at 0K	-100.361169
Energy at 298.15K	-100.360078
HF Energy	-100.361169
Nuclear repulsion energy	28.485376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2172	2086	177.38
2	Σ	729	700	156.63
3	Π	109	105	29.94
3	Π	109	105	29.94

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	0.593
2	C	-0.283
3	N	-0.310

	x	y	z	Total
	0.000	0.000	-8.944	8.944
CHELPG
AIM
ESP

<r²>	25.631
(<r²>)^1/2	5.063