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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	yes	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.327661
Energy at 298.15K	-100.326715
HF Energy	-99.807908
Nuclear repulsion energy	27.406044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2050	2050
2	Σ	626	626
3	Π	166	166
3	Π	166	166

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.073
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.023

	Li1	C2	N3
Li1		1.9168	3.0957
C2	1.9168		1.1789
N3	3.0957	1.1789

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

using model chemistry: MP4=FULL/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	-100.331233
Energy at 298.15K	-100.330506
HF Energy	-99.814496
Nuclear repulsion energy	29.141707

	hartrees
Energy at 0K	-100.330725
Energy at 298.15K	-100.329576
HF Energy	-99.819356
Nuclear repulsion energy	28.205364

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		2.1121	1.8632
C2	2.1121		1.1907
N3	1.8632	1.1907

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	61.408		Li1	N3	C2	84.457
C2	Li1	N3	34.135

	Li1	C2	N3
Li1		2.9590	1.7710
C2	2.9590		1.1881
N3	1.7710	1.1881