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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	-691.756537
Energy at 298.15K	-691.755977
HF Energy	-691.439357
Nuclear repulsion energy	60.151291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2061	1925	9.78
2	Σ	292	273	56.13
3	Π	92	86	12.03
3	Π	92	86	12.03

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.325
C2	0.000	0.000	-1.295
N3	0.000	0.000	-2.486

	K1	C2	N3
K1		2.6194	3.8110
C2	2.6194		1.1915
N3	3.8110	1.1915

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

using model chemistry: MP2=FULL/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	-691.754316
Energy at 298.15K
HF Energy	-691.445785
Nuclear repulsion energy	63.488727

	hartrees
Energy at 0K	-691.763586
Energy at 298.15K	-691.763521
HF Energy	-691.448019
Nuclear repulsion energy	67.967741

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		3.6689	2.4732
C2	3.6689		1.1956
N3	2.4732	1.1956

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		2.6923	2.6048
C2	2.6923		1.1987
N3	2.6048	1.1987