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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	-100.425397
Energy at 298.15K	-100.424477
HF Energy	-100.425397
Nuclear repulsion energy	27.792875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2231	2161	8.85
2	Σ	633	613	127.89
3	Π	175	170	33.28
3	Π	175	170	33.28

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.057
C2	0.000	0.000	-0.150
N3	0.000	0.000	1.010

	Li1	C2	N3
Li1		1.9071	3.0662
C2	1.9071		1.1591
N3	3.0662	1.1591

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-100.428443
Energy at 298.15K	-100.427648
HF Energy	-100.428443
Nuclear repulsion energy	29.454877

	hartrees
Energy at 0K	-100.430536
Energy at 298.15K	-100.429474
HF Energy	-100.430536
Nuclear repulsion energy	28.559063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2146	2079	173.68
2	Σ	722	700	161.43
3	Π	119	115	26.05
3	Π	119	115	26.05

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	0.260
2	C	0.255
3	N	-0.514

	x	y	z	Total
	0.000	0.000	-9.150	9.150
CHELPG
AIM
ESP

<r²>	25.806
(<r²>)^1/2	5.080