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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	yes	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.072545
Energy at 298.15K	-100.071487
HF Energy	-99.779003
Nuclear repulsion energy	27.189131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2187	2098	10.74
2	Σ	603	578	112.65
3	Π	138	132	48.76
3	Π	138	132	48.76

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.111
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.033

	Li1	C2	N3
Li1		1.9614	3.1437
C2	1.9614		1.1823
N3	3.1437	1.1823

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

using model chemistry: QCISD/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	-100.079356
Energy at 298.15K	-100.078545
HF Energy	-99.788675
Nuclear repulsion energy	28.702433

	hartrees
Energy at 0K	-100.078057
Energy at 298.15K	-100.076589
HF Energy	-99.791108
Nuclear repulsion energy	27.902630

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		2.1892	1.8639
C2	2.1892		1.1940
N3	1.8639	1.1940

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.340		Li1	N3	C2	88.618
C2	Li1	N3	33.042

	Li1	C2	N3
Li1		3.0069	1.8121
C2	3.0069		1.1948
N3	1.8121	1.1948