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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	-100.362062
Energy at 298.15K	-100.361125
HF Energy	-100.362062
Nuclear repulsion energy	27.752680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2261	2158	11.19
2	Σ	638	609	120.80
3	Π	170	162	42.85
3	Π	170	162	42.85

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.059
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.011

	Li1	C2	N3
Li1		1.9085	3.0696
C2	1.9085		1.1611
N3	3.0696	1.1611

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

Conformer 1 (C*V LiCN)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000