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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	-100.351457
Energy at 298.15K	-100.350516
HF Energy	-100.351457
Nuclear repulsion energy	27.711080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2242	2160	11.69
2	Σ	634	611	120.91
3	Π	168	162	43.01
3	Π	168	162	43.01

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.061
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.012

	Li1	C2	N3
Li1		1.9105	3.0735
C2	1.9105		1.1630
N3	3.0735	1.1630

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

using model chemistry: B3PW91/6-311G**

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	-100.355187
Energy at 298.15K	-100.354430
HF Energy	-100.355187
Nuclear repulsion energy	29.364295

	hartrees
Energy at 0K	-100.355886
Energy at 298.15K	-100.354801
HF Energy	-100.355886
Nuclear repulsion energy	28.426985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2152	2073	172.18
2	Σ	720	694	157.13
3	Π	112	108	29.95
3	Π	112	108	29.95

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	0.597
2	C	-0.285
3	N	-0.312

	x	y	z	Total
	0.000	0.000	-8.949	8.949
CHELPG
AIM
ESP

<r²>	25.702
(<r²>)^1/2	5.070