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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	-100.101464
Energy at 298.15K	-100.100583
HF Energy	-99.787716
Nuclear repulsion energy	27.364368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2184	2184	9.91
2	Σ	659	659	125.91
3	Π	183	183	36.49
3	Π	183	183	36.49

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.073
C2	0.000	0.000	-0.158
N3	0.000	0.000	1.024

	Li1	C2	N3
Li1		1.9149	3.0970
C2	1.9149		1.1821
N3	3.0970	1.1821

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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	-100.106660
Energy at 298.15K
HF Energy	-99.798113
Nuclear repulsion energy	28.200150

	hartrees
Energy at 0K	-100.106779
Energy at 298.15K	-100.105814
HF Energy	-99.798572
Nuclear repulsion energy	28.151437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2124	2124	151.43
2	Σ	760	760	162.58
3	Π	142	142	28.29
3	Π	142	142	28.29

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		2.1772	1.8290
C2	2.1772		1.1920
N3	1.8290	1.1920

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	57.147		Li1	N3	C2	89.658
C2	Li1	N3	33.195

	Li1	C2	N3
Li1		2.9609	1.7694
C2	2.9609		1.1915
N3	1.7694	1.1915