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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	-100.196370
Energy at 298.15K	-100.191634
HF Energy	-99.772446
Nuclear repulsion energy	27.861311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2473	2473	1.24
2	Σ	635	635	131.76
3	Π	171	171	40.59
3	Π	171	171	40.59

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.080
C2	0.000	0.000	-0.137
N3	0.000	0.000	1.009

	Li1	C2	N3
Li1		1.9426	3.0881
C2	1.9426		1.1455
N3	3.0881	1.1455

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

using model chemistry: CBS-Q

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	-100.199719
Energy at 298.15K	-100.198932
HF Energy	-99.780554
Nuclear repulsion energy	29.180092

	hartrees
Energy at 0K	-100.201086
Energy at 298.15K	-100.199889
HF Energy	-99.780214
Nuclear repulsion energy	28.536293

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

	Li1	C2	N3
Li1		2.2015	1.8508
C2	2.2015		1.1617
N3	1.8508	1.1617

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.202		Li1	N3	C2	90.953
C2	Li1	N3	31.845

	Li1	C2	N3
Li1		2.9635	1.7998
C2	2.9635		1.1637
N3	1.7998	1.1637