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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	-691.770124
Energy at 298.15K	-691.769627
HF Energy	-691.451695
Nuclear repulsion energy	59.863579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2163	2044	0.07
2	Σ	275	260	62.36
3	Π	116	110	11.73
3	Π	116	110	11.73

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.337
C2	0.000	0.000	-1.317
N3	0.000	0.000	-2.500

	K1	C2	N3
K1		2.6534	3.8366
C2	2.6534		1.1832
N3	3.8366	1.1832

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

using model chemistry: QCISD/6-31+G**

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	-691.773768
Energy at 298.15K	-691.773150
HF Energy	-691.459739
Nuclear repulsion energy	63.167089

	hartrees
Energy at 0K	-691.775352
Energy at 298.15K	-691.775196
HF Energy	-691.458117
Nuclear repulsion energy	67.328750

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		3.6905	2.4998
C2	3.6905		1.1906
N3	2.4998	1.1906

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		2.7959	2.5996
C2	2.7959		1.1899
N3	2.5996	1.1899