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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	-99.416071
Energy at 298.15K	-99.415230
HF Energy	-99.205418
Nuclear repulsion energy	27.193823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2143	2060	15.57
2	Σ	647	621	97.05
3	Π	201	193	50.09
3	Π	201	193	50.09

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.101
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.032

	Li1	C2	N3
Li1		1.9475	3.1325
C2	1.9475		1.1850
N3	3.1325	1.1850

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

using model chemistry: QCISD/3-21G*

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	-99.368836
Energy at 298.15K
HF Energy	-99.137690
Nuclear repulsion energy	24.380329

	hartrees
Energy at 0K	-99.423472
Energy at 298.15K	-99.422443
HF Energy	-99.222577
Nuclear repulsion energy	28.027412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2063	1983	110.54
2	Σ	765	735	135.19
3	Π	125	120	36.11
3	Π	125	120	36.11

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

	Li1	C2	N3
Li1		2.2208	1.8482
C2	2.2208		1.1980
N3	1.8482	1.1980

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	56.314		Li1	N3	C2	91.045
C2	Li1	N3	32.641

	Li1	C2	N3
Li1		2.9746	1.7781
C2	2.9746		1.1965
N3	1.7781	1.1965