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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	-98.909322
Energy at 298.15K	-98.908362
HF Energy	-98.845011
Nuclear repulsion energy	27.061018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2084	2084	203.55
2	Σ	737	737	75.02
3	Π	176	176	42.69
3	Π	176	176	42.69

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.028
C2	0.000	0.000	-0.188
N3	0.000	0.000	1.030

	Li1	C2	N3
Li1		1.8397	3.0576
C2	1.8397		1.2179
N3	3.0576	1.2179

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

using model chemistry: B2PLYP=FULL/STO-3G

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	-98.917612
Energy at 298.15K	-98.917103
HF Energy	-98.855159
Nuclear repulsion energy	29.361357

	hartrees
Energy at 0K	-98.907114
Energy at 298.15K	-98.905877
HF Energy	-98.851173
Nuclear repulsion energy	27.967475

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		2.0613	1.7871
C2	2.0613		1.2280
N3	1.7871	1.2280

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	59.582		Li1	N3	C2	84.079
C2	Li1	N3	36.340

	Li1	C2	N3
Li1		2.9050	1.6736
C2	2.9050		1.2314
N3	1.6736	1.2314