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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	-100.332945
Energy at 298.15K	-100.331990
HF Energy	-100.332945
Nuclear repulsion energy	27.562515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2276	2165	9.74
2	Σ	635	604	116.97
3	Π	165	157	43.79
3	Π	165	157	43.79

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.076
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.018

	Li1	C2	N3
Li1		1.9265	3.0946
C2	1.9265		1.1681
N3	3.0946	1.1681

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

using model chemistry: mPW1PW91/6-31G**

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	-100.338517
Energy at 298.15K	-100.337799
HF Energy	-100.338517
Nuclear repulsion energy	29.190094

	hartrees
Energy at 0K	-100.334956
Energy at 298.15K
HF Energy	-100.334956
Nuclear repulsion energy	28.255327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2179	2073	164.17
2	Σ	725	690	146.34
3	Π	24i	23i	34.51
3	Π	24i	23i	34.51

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	0.491
2	C	-0.050
3	N	-0.441

	x	y	z	Total
	0.000	0.000	-8.887	8.887
CHELPG
AIM
ESP

<r²>	25.834
(<r²>)^1/2	5.083