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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	C*V	¹Σ
1	3	no	CS	¹A^'

	hartrees
Energy at 0K	-120.541124
Energy at 298.15K	-120.540607
HF Energy	-120.322346
Nuclear repulsion energy	37.203264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1850	1785	2.79
2	Σ	270	260	48.99
3	Π	113	109	17.20
3	Π	113	109	17.20

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.361
C2	0.000	0.000	-1.326
N3	0.000	0.000	-2.557

	K1	C2	N3
K1		2.6868	3.9176
C2	2.6868		1.2308
N3	3.9176	1.2308

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

using model chemistry: MP2/SDD

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	-120.538496
Energy at 298.15K	-120.537916
HF Energy	-120.333000
Nuclear repulsion energy	38.741999

	hartrees
Energy at 0K	-120.539520
Energy at 298.15K	-120.539293
HF Energy	-120.324255
Nuclear repulsion energy	40.125735

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		3.7761	2.5473
C2	3.7761		1.2288
N3	2.5473	1.2288

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		2.8365	2.7644
C2	2.8365		1.2353
N3	2.7644	1.2353