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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	-99.812256
Energy at 298.15K	-99.811450
HF Energy	-99.812256
Nuclear repulsion energy	27.368167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2168	2100	19.63
2	Σ	663	642	100.86
3	Π	209	202	50.47
3	Π	209	202	50.47

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.157
N3	0.000	0.000	1.024

	Li1	C2	N3
Li1		1.9174	3.0987
C2	1.9174		1.1813
N3	3.0987	1.1813

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

using model chemistry: TPSSh/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	-99.795436
Energy at 298.15K
HF Energy	-99.795436
Nuclear repulsion energy	25.975383

	hartrees
Energy at 0K	-99.821051
Energy at 298.15K	-99.820025
HF Energy	-99.821051
Nuclear repulsion energy	28.166079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2074	2009	145.14
2	Σ	771	747	131.00
3	Π	124	120	37.58
3	Π	124	120	37.58

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	0.531
2	C	-0.073
3	N	-0.458

	x	y	z	Total
	0.000	0.000	-8.518	8.518
CHELPG
AIM
ESP

<r²>	26.172
(<r²>)^1/2	5.116