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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	-688.148691
Energy at 298.15K	-688.147960
HF Energy	-687.955940
Nuclear repulsion energy	59.736268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2183	2040	1.77
2	Σ	270	252	49.11
3	Π	53	50	18.57
3	Π	53	50	18.57

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.342
C2	0.000	0.000	-1.326
N3	0.000	0.000	-2.506

	K1	C2	N3
K1		2.6680	3.8480
C2	2.6680		1.1800
N3	3.8480	1.1800

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

using model chemistry: CISD/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	-688.154390
Energy at 298.15K
HF Energy	-687.968036
Nuclear repulsion energy	63.474173

	hartrees
Energy at 0K	-688.158894
Energy at 298.15K	-688.158725
HF Energy	-687.968023
Nuclear repulsion energy	66.937959

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		3.6716	2.4830
C2	3.6716		1.1886
N3	2.4830	1.1886

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		2.8761	2.5791
C2	2.8761		1.1901
N3	2.5791	1.1901