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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	-100.368974
Energy at 298.15K	-100.368051
HF Energy	-100.212778
Nuclear repulsion energy	27.671645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2163	2163	18.44
2	Σ	636	636	120.91
3	Π	172	172	36.68
3	Π	172	172	36.68

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	1.013

	Li1	C2	N3
Li1		1.9060	3.0722
C2	1.9060		1.1663
N3	3.0722	1.1663

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

using model chemistry: B2PLYP=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	-100.372403
Energy at 298.15K	-100.371660
HF Energy	-100.217820
Nuclear repulsion energy	29.375246

	hartrees
Energy at 0K	-100.373089
Energy at 298.15K	-100.371995
HF Energy	-100.220623
Nuclear repulsion energy	28.448687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2103	2103	137.09
2	Σ	721	721	153.81
3	Π	108	108	24.57
3	Π	108	108	24.57

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		2.1302	1.8410
C2	2.1302		1.1780
N3	1.8410	1.1780

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	59.647		Li1	N3	C2	86.838
C2	Li1	N3	33.515

	Li1	C2	N3
Li1		2.9365	1.7600
C2	2.9365		1.1765
N3	1.7600	1.1765