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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	-691.604742
Energy at 298.15K	-691.604209
HF Energy	-691.390901
Nuclear repulsion energy	59.272645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2082	2007	0.11
2	Σ	274	264	48.64
3	Π	106	102	15.28
3	Π	106	102	15.28

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.348
C2	0.000	0.000	-1.325
N3	0.000	0.000	-2.524

	K1	C2	N3
K1		2.6734	3.8726
C2	2.6734		1.1992
N3	3.8726	1.1992

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

using model chemistry: QCISD/6-31G

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	-691.605265
Energy at 298.15K	-691.604567
HF Energy	-691.398907
Nuclear repulsion energy	62.644017

	hartrees
Energy at 0K	-691.606562
Energy at 298.15K	-691.606341
HF Energy	-691.394581
Nuclear repulsion energy	66.005046

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		3.7198	2.5136
C2	3.7198		1.2062
N3	2.5136	1.2062

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		2.8580	2.6564
C2	2.8580		1.2077
N3	2.6564	1.2077