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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	yes	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-15.381950
Energy at 298.15K	-15.380928
HF Energy	-15.381950
Nuclear repulsion energy	10.985573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2424	2176	0.05
2	Σ	585	525	132.17
3	Π	155	139	44.01
3	Π	155	139	44.01

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.123
C2	0.000	0.000	-0.138
N3	0.000	0.000	1.028

	Li1	C2	N3
Li1		1.9855	3.1511
C2	1.9855		1.1656
N3	3.1511	1.1656

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

using model chemistry: HF/CEP-31G*

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	-15.391770
Energy at 298.15K	-15.390930
HF Energy	-15.391770
Nuclear repulsion energy	11.198958

	hartrees
Energy at 0K	-15.391070
Energy at 298.15K
HF Energy	-15.391070
Nuclear repulsion energy	11.142562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2310	2075	250.03
2	Σ	664	596	164.10
3	Π	109i	98i	43.26
3	Π	109i	98i	43.26

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	0.387
2	C	-0.530
3	N	0.143

	x	y	z	Total
	0.000	0.000	-9.781	9.781
CHELPG
AIM
ESP

<r²>	15.128
(<r²>)^1/2	3.889