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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	-100.414150
Energy at 298.15K	-100.413235
HF Energy	-100.414150
Nuclear repulsion energy	27.682569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2205	2128	9.78
2	Σ	633	611	125.02
3	Π	176	170	34.87
3	Π	176	170	34.89

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.062
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.013

	Li1	C2	N3
Li1		1.9110	3.0756
C2	1.9110		1.1645
N3	3.0756	1.1645

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-100.415968
Energy at 298.15K	-100.415196
HF Energy	-100.415968
Nuclear repulsion energy	29.370469

	hartrees
Energy at 0K	-100.417688
Energy at 298.15K	-100.416634
HF Energy	-100.417688
Nuclear repulsion energy	28.448324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2122	2049	165.70
2	Σ	719	694	157.35
3	Π	121	116	26.01
3	Π	121	116	26.01

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	0.205
2	C	0.213
3	N	-0.418

	x	y	z	Total
	0.000	0.000	-9.134	9.134
CHELPG
AIM
ESP

	x	y	z
x	3.206	0.000	0.001
y	0.000	3.206	-0.000
z	0.001	-0.000	4.768