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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	-100.082122
Energy at 298.15K	-100.081334
HF Energy	-99.776004
Nuclear repulsion energy	27.194503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2067	1942	21.80
2	Σ	630	592	126.88
3	Π	222	208	45.56
3	Π	222	208	45.56

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.081
C2	0.000	0.000	-0.161
N3	0.000	0.000	1.030

	Li1	C2	N3
Li1		1.9196	3.1107
C2	1.9196		1.1911
N3	3.1107	1.1911

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

using model chemistry: MP2=FULL/6-31+G**

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	-100.082134
Energy at 298.15K	-100.081351
HF Energy	-99.781351
Nuclear repulsion energy	28.852023

	hartrees
Energy at 0K	-100.084242
Energy at 298.15K	-100.083326
HF Energy	-99.788426
Nuclear repulsion energy	28.039645

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		2.1722	1.8491
C2	2.1722		1.1969
N3	1.8491	1.1969

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.309		Li1	N3	C2	88.271
C2	Li1	N3	33.419

	Li1	C2	N3
Li1		2.9719	1.7754
C2	2.9719		1.1965
N3	1.7754	1.1965