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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	-692.145750
Energy at 298.15K	-692.145121
HF Energy	-691.496250
Nuclear repulsion energy	60.443871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	2015	1937
2	Σ	285	274
3	Π	74	71
3	Π	74	71

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.286
N3	0.000	0.000	-2.474

	K1	C2	N3
K1		2.6038	3.7914
C2	2.6038		1.1876
N3	3.7914	1.1876

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

using model chemistry: MP4=FULL/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	-692.147035
Energy at 298.15K
HF Energy	-691.504112
Nuclear repulsion energy	63.859884

	hartrees
Energy at 0K	-692.153401
Energy at 298.15K	-692.153313
HF Energy	-691.504401
Nuclear repulsion energy	68.321108

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		3.6461	2.4515
C2	3.6461		1.1946
N3	2.4515	1.1946

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		2.7132	2.5593
C2	2.7132		1.1960
N3	2.5593	1.1960