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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	-100.280003
Energy at 298.15K	-100.279102
HF Energy	-100.179602
Nuclear repulsion energy	27.350107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2157	2054	11.46
2	Σ	624	594	128.57
3	Π	185	176	42.57
3	Π	185	176	42.57

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.084
C2	0.000	0.000	-0.154
N3	0.000	0.000	1.025

	Li1	C2	N3
Li1		1.9303	3.1098
C2	1.9303		1.1796
N3	3.1098	1.1796

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

using model chemistry: B2PLYP/6-31+G**

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	-100.281517
Energy at 298.15K	-100.280697
HF Energy	-100.182868
Nuclear repulsion energy	28.962754

	hartrees
Energy at 0K	-100.283297
Energy at 298.15K	-100.282267
HF Energy	-100.186930
Nuclear repulsion energy	28.104003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2100	2000	139.52
2	Σ	705	671	161.00
3	Π	131	125	36.21
3	Π	131	125	36.21

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	0.108
2	C	0.342
3	N	-0.450

	x	y	z	Total
	0.000	0.000	-9.353	9.353
CHELPG
AIM
ESP

<r²>	26.415
(<r²>)^1/2	5.140