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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	-691.923955
Energy at 298.15K	-691.923311
HF Energy	-691.499968
Nuclear repulsion energy	60.805055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2286	2124	0.94
2	Σ	284	264	65.82
3	Π	71	66	11.27
3	Π	71	66	11.27

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	-2.462

	K1	C2	N3
K1		2.6185	3.7794
C2	2.6185		1.1609
N3	3.7794	1.1609

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

using model chemistry: CID/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	-691.927397
Energy at 298.15K
HF Energy	-691.507052
Nuclear repulsion energy	64.339566

	hartrees
Energy at 0K	-691.931898
Energy at 298.15K	-691.931784
HF Energy	-691.508146
Nuclear repulsion energy	68.526615

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		3.6232	2.4539
C2	3.6232		1.1692
N3	2.4539	1.1692

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		2.7572	2.5461
C2	2.7572		1.1695
N3	2.5461	1.1695