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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	-100.294996
Energy at 298.15K	-100.294077
HF Energy	-100.189320
Nuclear repulsion energy	27.364057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2138	2057	13.64
2	Σ	632	608	127.10
3	Π	175	168	34.76
3	Π	175	168	34.77

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.077
C2	0.000	0.000	-0.156
N3	0.000	0.000	1.024

	Li1	C2	N3
Li1		1.9211	3.1019
C2	1.9211		1.1807
N3	3.1019	1.1807

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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	-100.297016
Energy at 298.15K	-100.296195
HF Energy	-100.193987
Nuclear repulsion energy	28.973006

	hartrees
Energy at 0K	-100.298963
Energy at 298.15K	-100.297921
HF Energy	-100.196974
Nuclear repulsion energy	28.140079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2087	2007	142.05
2	Σ	721	693	162.45
3	Π	124	119	26.41
3	Π	124	119	26.40

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		2.1748	1.8426
C2	2.1748		1.1900
N3	1.8426	1.1900

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.899		Li1	N3	C2	88.934
C2	Li1	N3	33.167

	Li1	C2	N3
Li1		2.9683	1.7788
C2	2.9683		1.1896
N3	1.7788	1.1896