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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	-100.091205
Energy at 298.15K	-100.090262
HF Energy	-99.787761
Nuclear repulsion energy	27.203727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2175	2095	8.64
2	Σ	605	582	127.70
3	Π	172	166	35.67
3	Π	172	166	35.67

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.106
C2	0.000	0.000	-0.151
N3	0.000	0.000	1.032

	Li1	C2	N3
Li1		1.9548	3.1377
C2	1.9548		1.1829
N3	3.1377	1.1829

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

using model chemistry: CCSD/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	-100.094352
Energy at 298.15K	-100.093530
HF Energy	-99.794803
Nuclear repulsion energy	28.750932

	hartrees
Energy at 0K	-100.095546
Energy at 298.15K	-100.094454
HF Energy	-99.798394
Nuclear repulsion energy	27.955553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2115	2038	144.42
2	Σ	688	663	166.81
3	Π	114	109	27.68
3	Π	114	109	27.68

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		2.2564	1.8714
C2	2.2564		1.1955
N3	1.8714	1.1955

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	55.980		Li1	N3	C2	92.049
C2	Li1	N3	31.971

	Li1	C2	N3
Li1		3.0023	1.8102
C2	3.0023		1.1921
N3	1.8102	1.1921