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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	-100.230797
Energy at 298.15K	-100.229859
HF Energy	-99.810269
Nuclear repulsion energy	27.606583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2174	2095
2	Σ	635	612
3	Π	168	162
3	Π	168	162

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.063
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.016

	Li1	C2	N3
Li1		1.9100	3.0788
C2	1.9100		1.1688
N3	3.0788	1.1688

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

using model chemistry: CCSD(T)=FULL/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	-100.233737
Energy at 298.15K	-100.232967
HF Energy	-99.816352
Nuclear repulsion energy	29.350727

	hartrees
Energy at 0K	-100.235955
Energy at 298.15K	-100.234977
HF Energy	-99.821089
Nuclear repulsion energy	28.437052

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		2.1316	1.8394
C2	2.1316		1.1798
N3	1.8394	1.1798

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	59.507		Li1	N3	C2	86.940
C2	Li1	N3	33.553

	Li1	C2	N3
Li1		2.9362	1.7583
C2	2.9362		1.1779
N3	1.7583	1.1779