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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	-691.761149
Energy at 298.15K	-691.760650
HF Energy	-691.452722
Nuclear repulsion energy	60.044126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2263	2106	0.03
2	Σ	277	257	63.26
3	Π	115	107	11.89
3	Π	115	107	11.89

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.335
C2	0.000	0.000	-1.318
N3	0.000	0.000	-2.493

	K1	C2	N3
K1		2.6534	3.8279
C2	2.6534		1.1746
N3	3.8279	1.1746

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

using model chemistry: MP3/6-31+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	-691.764929
Energy at 298.15K	-691.764311
HF Energy	-691.460612
Nuclear repulsion energy	63.373072

	hartrees
Energy at 0K	-691.766597
Energy at 298.15K	-691.766446
HF Energy	-691.459070
Nuclear repulsion energy	67.525548

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		3.6799	2.4978
C2	3.6799		1.1820
N3	2.4978	1.1820

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		2.7918	2.5969
C2	2.7918		1.1812
N3	2.5969	1.1812