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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	-100.341649
Energy at 298.15K	-100.340763
HF Energy	-100.341649
Nuclear repulsion energy	27.531212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2259	2151	5.46
2	Σ	626	596	130.71
3	Π	189	180	43.10
3	Π	189	180	43.10

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.079
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.019

	Li1	C2	N3
Li1		1.9294	3.0987
C2	1.9294		1.1693
N3	3.0987	1.1693

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

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

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	-100.343413
Energy at 298.15K	-100.342565
HF Energy	-100.343413
Nuclear repulsion energy	29.095734

	hartrees
Energy at 0K	-100.345713
Energy at 298.15K	-100.344692
HF Energy	-100.345713
Nuclear repulsion energy	28.261628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2172	2067	171.11
2	Σ	711	676	162.80
3	Π	133	127	37.02
3	Π	133	127	37.02

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	0.085
2	C	0.349
3	N	-0.434

	x	y	z	Total
	0.000	0.000	-9.349	9.349
CHELPG
AIM
ESP

	x	y	z
x	2.482	0.000	-0.000
y	0.000	2.482	-0.000
z	-0.000	-0.000	4.757