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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	-100.134590
Energy at 298.15K	-100.133602
HF Energy	-99.780204
Nuclear repulsion energy	27.657499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2233	2103	12.88
2	Σ	636	599	113.21
3	Π	154	145	38.39
3	Π	154	145	38.39

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.059
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.014

	Li1	C2	N3
Li1		1.9056	3.0727
C2	1.9056		1.1672
N3	3.0727	1.1672

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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	-100.142081
Energy at 298.15K	-100.141361
HF Energy	-99.789729
Nuclear repulsion energy	29.300036

	hartrees
Energy at 0K	-100.139830
Energy at 298.15K	-100.138700
HF Energy	-99.792199
Nuclear repulsion energy	28.423623

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		2.1631	1.8393
C2	2.1631		1.1796
N3	1.8393	1.1796

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.220		Li1	N3	C2	88.741
C2	Li1	N3	33.038

	Li1	C2	N3
Li1		2.9400	1.7628
C2	2.9400		1.1772
N3	1.7628	1.1772