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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	-100.159244
Energy at 298.15K	-100.158299
HF Energy	-99.810946
Nuclear repulsion energy	27.613124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2228	2133	8.13
2	Σ	623	596	130.31
3	Π	168	161	34.91
3	Π	168	161	34.91

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.078
C2	0.000	0.000	-0.147
N3	0.000	0.000	1.017

	Li1	C2	N3
Li1		1.9308	3.0951
C2	1.9308		1.1643
N3	3.0951	1.1643

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

using model chemistry: CCD/aug-cc-pVTZ

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	-100.162517
Energy at 298.15K	-100.161739
HF Energy	-99.817024
Nuclear repulsion energy	29.273781

	hartrees
Energy at 0K	-100.163501
Energy at 298.15K	-100.162396
HF Energy	-99.821329
Nuclear repulsion energy	28.390268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2165	2072	151.12
2	Σ	706	676	167.95
3	Π	108	103	27.04
3	Π	108	103	27.04

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		2.1726	1.8458
C2	2.1726		1.1756
N3	1.8458	1.1756

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.156		Li1	N3	C2	89.089
C2	Li1	N3	32.754

	Li1	C2	N3
Li1		2.9557	1.7816
C2	2.9557		1.1741
N3	1.7816	1.1741