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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	-691.783053
Energy at 298.15K	-691.782551
HF Energy	-691.451022
Nuclear repulsion energy	59.786549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2130	2130
2	Σ	274	274
3	Π	115	115
3	Π	115	115

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.337
C2	0.000	0.000	-1.315
N3	0.000	0.000	-2.503

	K1	C2	N3
K1		2.6522	3.8398
C2	2.6522		1.1876
N3	3.8398	1.1876

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

using model chemistry: QCISD(TQ)/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	-691.785748
Energy at 298.15K	-691.785116
HF Energy	-691.459340
Nuclear repulsion energy	63.053169

	hartrees
Energy at 0K	-691.787959
Energy at 298.15K	-691.787813
HF Energy	-691.457483
Nuclear repulsion energy	67.300135

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		3.6969	2.5031
C2	3.6969		1.1937
N3	2.5031	1.1937

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		2.7807	2.6082
C2	2.7807		1.1937
N3	2.6082	1.1937