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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	-99.400077
Energy at 298.15K	-99.399266
HF Energy	-99.206491
Nuclear repulsion energy	27.346659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2220	2090	13.01
2	Σ	655	617	104.72
3	Π	208	196	50.26
3	Π	208	196	50.26

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.094
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.026

	Li1	C2	N3
Li1		1.9430	3.1200
C2	1.9430		1.1770
N3	3.1200	1.1770

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

using model chemistry: CISD/3-21G

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	-99.404598
Energy at 298.15K
HF Energy	-99.214826
Nuclear repulsion energy	27.237804

	hartrees
Energy at 0K	-99.408606
Energy at 298.15K	-99.407618
HF Energy	-99.223392
Nuclear repulsion energy	28.172180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2132	2007	128.96
2	Σ	775	730	143.41
3	Π	135	127	37.55
3	Π	135	127	37.55

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		2.2272	1.8447
C2	2.2272		1.1917
N3	1.8447	1.1917

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	55.876		Li1	N3	C2	91.794
C2	Li1	N3	32.329

	Li1	C2	N3
Li1		2.9623	1.7731
C2	2.9623		1.1892
N3	1.7731	1.1892