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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	-100.297723
Energy at 298.15K	-100.296803
HF Energy	-99.810990
Nuclear repulsion energy	27.813606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2303	2303	9.66
2	Σ	636	636	126.04
3	Π	173	173	37.70
3	Π	173	173	37.70

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.061
C2	0.000	0.000	-0.147
N3	0.000	0.000	1.009

	Li1	C2	N3
Li1		1.9138	3.0703
C2	1.9138		1.1566
N3	3.0703	1.1566

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

using model chemistry: MP3=FULL/cc-pCVTZ

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	-100.302248
Energy at 298.15K	-100.301480
HF Energy	-99.817485
Nuclear repulsion energy	29.468997

	hartrees
Energy at 0K	-100.302738
Energy at 298.15K	-100.301623
HF Energy	-99.821474
Nuclear repulsion energy	28.581882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2217	2217	157.42
2	Σ	724	724	162.29
3	Π	102	102	25.65
3	Π	102	102	25.65

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		2.1624	1.8342
C2	2.1624		1.1694
N3	1.8342	1.1694

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	58.011		Li1	N3	C2	89.253
C2	Li1	N3	32.736

	Li1	C2	N3
Li1		2.9315	1.7638
C2	2.9315		1.1678
N3	1.7638	1.1678