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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	-691.769234
Energy at 298.15K	-691.768743
HF Energy	-691.452806
Nuclear repulsion energy	60.080889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2268	2112	0.03
2	Σ	277	258	63.24
3	Π	116	108	11.91
3	Π	116	108	11.91

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.334
C2	0.000	0.000	-1.318
N3	0.000	0.000	-2.492

	K1	C2	N3
K1		2.6521	3.8257
C2	2.6521		1.1736
N3	3.8257	1.1736

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

using model chemistry: MP3=FULL/6-31+G**

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	-691.773023
Energy at 298.15K	-691.772416
HF Energy	-691.460693
Nuclear repulsion energy	63.409226

	hartrees
Energy at 0K	-691.774622
Energy at 298.15K	-691.774472
HF Energy	-691.459149
Nuclear repulsion energy	67.563632

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		3.6779	2.4969
C2	3.6779		1.1810
N3	2.4969	1.1810

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		2.7899	2.5962
C2	2.7899		1.1802
N3	2.5962	1.1802