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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	-100.272414
Energy at 298.15K	-100.271455
HF Energy	-100.170356
Nuclear repulsion energy	27.419886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2176	2176	18.67
2	Σ	638	638	113.84
3	Π	163	163	43.46
3	Π	163	163	43.46

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.076
C2	0.000	0.000	-0.155
N3	0.000	0.000	1.023

	Li1	C2	N3
Li1		1.9207	3.0983
C2	1.9207		1.1776
N3	3.0983	1.1776

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

using model chemistry: B2PLYP=FULL/6-31G**

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	-100.277927
Energy at 298.15K	-100.277224
HF Energy	-100.177275
Nuclear repulsion energy	29.073502

	hartrees
Energy at 0K	-100.273383
Energy at 298.15K
HF Energy	-100.175377
Nuclear repulsion energy	28.135226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2112	2112	136.93
2	Σ	726	726	143.41
3	Π	34i	34i	32.76
3	Π	34i	34i	32.76

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		2.1642	1.8493
C2	2.1642		1.1886
N3	1.8493	1.1886

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.650		Li1	N3	C2	88.057
C2	Li1	N3	33.292

	Li1	C2	N3
Li1		2.9719	1.7833
C2	2.9719		1.1886
N3	1.7833	1.1886