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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	-100.375055
Energy at 298.15K	-100.374140
HF Energy	-100.375055
Nuclear repulsion energy	27.815688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2259	2259	10.82
2	Σ	636	636	122.45
3	Π	175	175	35.95
3	Π	175	175	35.95

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.056
C2	0.000	0.000	-0.149
N3	0.000	0.000	1.009

	Li1	C2	N3
Li1		1.9073	3.0651
C2	1.9073		1.1578
N3	3.0651	1.1578

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

using model chemistry: mPW1PW91/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	-100.378916
Energy at 298.15K	-100.378173
HF Energy	-100.378916
Nuclear repulsion energy	29.509277

	hartrees
Energy at 0K	-100.379709
Energy at 298.15K	-100.378623
HF Energy	-100.379709
Nuclear repulsion energy	28.575202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2169	2169	167.68
2	Σ	724	724	155.46
3	Π	110	110	25.37
3	Π	110	110	25.37

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

Number	Element	Mulliken
1	Li	0.465
2	C	-0.226
3	N	-0.239

	x	y	z	Total
	0.000	0.000	-9.021	9.021
CHELPG
AIM
ESP

<r²>	25.599
(<r²>)^1/2	5.060