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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	-99.807502
Energy at 298.15K	-99.806677
HF Energy	-99.807502
Nuclear repulsion energy	28.036629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2453	2228	0.91
2	Σ	637	579	139.14
3	Π	206	187	41.54
3	Π	206	187	41.54

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.071
C2	0.000	0.000	-0.136
N3	0.000	0.000	1.004

	Li1	C2	N3
Li1		1.9348	3.0746
C2	1.9348		1.1398
N3	3.0746	1.1398

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

using model chemistry: HF/TZVP

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	-99.816120
Energy at 298.15K	-99.815363
HF Energy	-99.816120
Nuclear repulsion energy	28.751476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2337	2123	229.18
2	Σ	724	657	181.22
3	Π	152	138	43.84
3	Π	152	138	43.84

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	0.600
2	C	-0.431
3	N	-0.168

	x	y	z	Total
	0.000	0.000	-9.575	9.575
CHELPG
AIM
ESP

<r²>	25.660
(<r²>)^1/2	5.066