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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	-100.416475
Energy at 298.15K	-100.415551
HF Energy	-100.416475
Nuclear repulsion energy	27.787647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2236	2162	12.14
2	Σ	636	615	121.97
3	Π	173	167	35.98
3	Π	173	167	35.98

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.055
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.010

	Li1	C2	N3
Li1		1.9043	3.0643
C2	1.9043		1.1600
N3	3.0643	1.1600

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

using model chemistry: B3LYPultrafine/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	-100.420369
Energy at 298.15K	-100.419576
HF Energy	-100.420369
Nuclear repulsion energy	29.417109

	hartrees
Energy at 0K	-100.422055
Energy at 298.15K	-100.420979
HF Energy	-100.422055
Nuclear repulsion energy	28.531539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2146	2075	170.01
2	Σ	726	702	153.53
3	Π	114	110	25.02
3	Π	114	110	25.02

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	0.367
2	C	-0.240
3	N	-0.128

	x	y	z	Total
	0.000	0.000	-8.956	8.956
CHELPG
AIM
ESP

<r²>	25.705
(<r²>)^1/2	5.070