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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	-100.156329
Energy at 298.15K	-100.155396
HF Energy	-99.810442
Nuclear repulsion energy	27.666071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2240	2240	11.81
2	Σ	628	628	124.72
3	Π	170	170	37.92
3	Π	170	170	37.92

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.073
C2	0.000	0.000	-0.147
N3	0.000	0.000	1.015

	Li1	C2	N3
Li1		1.9257	3.0880
C2	1.9257		1.1624
N3	3.0880	1.1624

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

using model chemistry: CCD/cc-pCVTZ

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	-100.160556
Energy at 298.15K	-100.159785
HF Energy	-99.817061
Nuclear repulsion energy	29.314320

	hartrees
Energy at 0K	-100.160943
Energy at 298.15K	-100.159816
HF Energy	-99.821051
Nuclear repulsion energy	28.439545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2173	2173	145.13
2	Σ	714	714	161.99
3	Π	100	100	26.03
3	Π	100	100	26.03

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		2.1745	1.8467
C2	2.1745		1.1749
N3	1.8467	1.1749

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.122		Li1	N3	C2	89.175
C2	Li1	N3	32.703

	Li1	C2	N3
Li1		2.9487	1.7760
C2	2.9487		1.1727
N3	1.7760	1.1727