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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	-688.172246
Energy at 298.15K	-688.171679
HF Energy	-687.946598
Nuclear repulsion energy	59.527302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	1951	1910
2	Σ	273	267
3	Π	96	94
3	Π	96	94

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.340
C2	0.000	0.000	-1.311
N3	0.000	0.000	-2.512

	K1	C2	N3
K1		2.6506	3.8520
C2	2.6506		1.2014
N3	3.8520	1.2014

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

using model chemistry: MP4=FULL/3-21G

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	-688.173723
Energy at 298.15K
HF Energy	-687.954162
Nuclear repulsion energy	62.907752

	hartrees
Energy at 0K	-688.178824
Energy at 298.15K	-688.178678
HF Energy	-687.952476
Nuclear repulsion energy	66.639991

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		3.7020	2.4925
C2	3.7020		1.2095
N3	2.4925	1.2095

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		2.8016	2.6256
C2	2.8016		1.2146
N3	2.6256	1.2146