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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	-100.161101
Energy at 298.15K	-100.160165
HF Energy	-99.810026
Nuclear repulsion energy	27.603035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2206	2206	11.12
2	Σ	626	626	123.32
3	Π	170	170	37.77
3	Π	170	170	37.77

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.075
C2	0.000	0.000	-0.149
N3	0.000	0.000	1.017

	Li1	C2	N3
Li1		1.9263	3.0921
C2	1.9263		1.1658
N3	3.0921	1.1658

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

using model chemistry: QCISD/cc-pCVTZ

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	-100.165400
Energy at 298.15K	-100.164631
HF Energy	-99.816676
Nuclear repulsion energy	29.246614

	hartrees
Energy at 0K	-100.165762
Energy at 298.15K	-100.164630
HF Energy	-99.820668
Nuclear repulsion energy	28.366784

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		2.1760	1.8481
C2	2.1760		1.1787
N3	1.8481	1.1787

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.127		Li1	N3	C2	89.079
C2	Li1	N3	32.794

	Li1	C2	N3
Li1		2.9535	1.7767
C2	2.9535		1.1768
N3	1.7767	1.1768