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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	yes	CS	¹A^'
1	3	no	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.156712
Energy at 298.15K	-100.155765
HF Energy	-99.810405
Nuclear repulsion energy	27.357056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2067	1967	24.31
2	Σ	623	592	124.32
3	Π	169	161	41.01
3	Π	169	161	41.01

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.076
C2	0.000	0.000	-0.153
N3	0.000	0.000	1.021

	Li1	C2	N3
Li1		1.9228	3.0975
C2	1.9228		1.1747
N3	3.0975	1.1747

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

using model chemistry: MP2/Def2TZVPP

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	-100.157669
Energy at 298.15K	-100.156955
HF Energy	-99.815998
Nuclear repulsion energy	29.117924

	hartrees
Energy at 0K	-100.157047
Energy at 298.15K	-100.155915
HF Energy	-99.821607
Nuclear repulsion energy	28.169034

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		1.9715	1.8216
C2	1.9715		1.1792
N3	1.8216	1.1792

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	65.082		Li1	N3	C2	78.967
C2	Li1	N3	35.951

	Li1	C2	N3
Li1		2.9808	1.7953
C2	2.9808		1.1855
N3	1.7953	1.1855