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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	-100.092231
Energy at 298.15K	-100.091289
HF Energy	-99.787588
Nuclear repulsion energy	27.182343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2162	2094	7.73
2	Σ	604	585	127.46
3	Π	172	167	35.48
3	Π	172	167	35.48

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.107
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.033

	Li1	C2	N3
Li1		1.9554	3.1394
C2	1.9554		1.1840
N3	3.1394	1.1840

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

using model chemistry: QCISD/aug-cc-pVDZ

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	-100.095526
Energy at 298.15K	-100.094700
HF Energy	-99.794674
Nuclear repulsion energy	28.724822

	hartrees
Energy at 0K	-100.096771
Energy at 298.15K	-100.095677
HF Energy	-99.798181
Nuclear repulsion energy	27.927561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2094	2028	143.85
2	Σ	687	666	165.71
3	Π	113	110	27.88
3	Π	113	110	27.88

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		2.1873	1.8599
C2	2.1873		1.1942
N3	1.8599	1.1942

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.225		Li1	N3	C2	88.691
C2	Li1	N3	33.083

	Li1	C2	N3
Li1		3.0039	1.8101
C2	3.0039		1.1938
N3	1.8101	1.1938