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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	-688.931576
Energy at 298.15K
HF Energy	-688.855343
Nuclear repulsion energy	60.417075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2075	2075	6.86
2	Σ	280	280	44.07
3	Π	103	103	19.44
3	Π	103	103	19.44

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.288
N3	0.000	0.000	-2.475

	K1	C2	N3
K1		2.6061	3.7936
C2	2.6061		1.1875
N3	3.7936	1.1875

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

using model chemistry: B2PLYP=FULLultrafine/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	-688.932601
Energy at 298.15K
HF Energy	-688.859646
Nuclear repulsion energy	63.742956

	hartrees
Energy at 0K	-688.937321
Energy at 298.15K
HF Energy	-688.861333
Nuclear repulsion energy	67.423731

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		3.6535	2.4599
C2	3.6535		1.1936
N3	2.4599	1.1936

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		2.7699	2.5979
C2	2.7699		1.1979
N3	2.5979	1.1979