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

	hartrees
Energy at 0K	-691.926770
Energy at 298.15K	-691.926127
HF Energy	-691.499860
Nuclear repulsion energy	60.772704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2273	2104	0.86
2	Σ	284	263	65.71
3	Π	71	66	11.22
3	Π	71	66	11.22

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.301
N3	0.000	0.000	-2.463

	K1	C2	N3
K1		2.6188	3.7810
C2	2.6188		1.1623
N3	3.7810	1.1623

All results from a given calculation for KCN (Potassium cyanide)

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C*V)

Conformer 2 (C*V)

Conformer 3 (CS)

	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	-691.930250
Energy at 298.15K
HF Energy	-691.506953
Nuclear repulsion energy	64.305941

	hartrees
Energy at 0K	-691.934653
Energy at 298.15K	-691.934536
HF Energy	-691.508048
Nuclear repulsion energy	68.485947

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000

	K1	C2	N3
K1		3.6248	2.4541
C2	3.6248		1.1707
N3	2.4541	1.1707

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	0.000		K1	N3	C2	180.000
C2	K1	N3	0.000

	K1	C2	N3
K1		2.7582	2.5470
C2	2.7582		1.1709
N3	2.5470	1.1709