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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	-100.070490
Energy at 298.15K	-100.069594
HF Energy	-99.778459
Nuclear repulsion energy	27.348308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2227	2098	7.72
2	Σ	618	582	130.30
3	Π	187	176	44.53
3	Π	187	176	44.53

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.095
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.026

	Li1	C2	N3
Li1		1.9444	3.1211
C2	1.9444		1.1766
N3	3.1211	1.1766

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

using model chemistry: CCD/6-31+G**

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	-100.073479
Energy at 298.15K	-100.072654
HF Energy	-99.783791
Nuclear repulsion energy	28.908937

	hartrees
Energy at 0K	-100.074741
Energy at 298.15K	-100.073717
HF Energy	-99.789593
Nuclear repulsion energy	28.103796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2169	2044	147.61
2	Σ	700	660	167.76
3	Π	134	126	38.61
3	Π	134	126	38.61

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		2.1846	1.8546
C2	2.1846		1.1871
N3	1.8546	1.1871

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.084		Li1	N3	C2	89.007
C2	Li1	N3	32.910

	Li1	C2	N3
Li1		2.9858	1.7997
C2	2.9858		1.1861
N3	1.7997	1.1861