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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	-688.173069
Energy at 298.15K	-688.172338
HF Energy	-687.952155
Nuclear repulsion energy	59.542908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	1929	1829	19.36
2	Σ	272	258	46.85
3	Π	53	50	20.58
3	Π	53	50	20.58

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.338
C2	0.000	0.000	-1.307
N3	0.000	0.000	-2.512

	K1	C2	N3
K1		2.6456	3.8497
C2	2.6456		1.2041
N3	3.8497	1.2041

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

using model chemistry: MP2=FULL/3-21G*

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	-688.175907
Energy at 298.15K
HF Energy	-687.965585
Nuclear repulsion energy	63.270061

	hartrees
Energy at 0K	-688.183695
Energy at 298.15K	-688.183581
HF Energy	-687.963884
Nuclear repulsion energy	67.174754

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		3.6794	2.4706
C2	3.6794		1.2088
N3	2.4706	1.2088

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		2.7763	2.5924
C2	2.7763		1.2147
N3	2.5924	1.2147