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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	-691.998691
Energy at 298.15K	-691.998042
HF Energy	-691.497631
Nuclear repulsion energy	60.526267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2120	2040
2	Σ	284	273
3	Π	70	68
3	Π	70	68

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.291
N3	0.000	0.000	-2.471

	K1	C2	N3
K1		2.6094	3.7893
C2	2.6094		1.1799
N3	3.7893	1.1799

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

using model chemistry: CCSD(T)/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	-692.000198
Energy at 298.15K
HF Energy	-691.505283
Nuclear repulsion energy	63.955359

	hartrees
Energy at 0K	-692.006414
Energy at 298.15K	-692.006318
HF Energy	-691.505812
Nuclear repulsion energy	68.387883

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		3.6421	2.4552
C2	3.6421		1.1868
N3	2.4552	1.1868

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		2.7200	2.5597
C2	2.7200		1.1879
N3	2.5597	1.1879