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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	-689.287044
Energy at 298.15K	-689.286323
HF Energy	-689.287044
Nuclear repulsion energy	60.946672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2193	2094	2.55
2	Σ	273	261	45.97
3	Π	55	52	17.79
3	Π	55	52	17.79

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.308
C2	0.000	0.000	-1.279
N3	0.000	0.000	-2.454

	K1	C2	N3
K1		2.5864	3.7616
C2	2.5864		1.1752
N3	3.7616	1.1752

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

using model chemistry: B1B95/3-21G*

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	-689.294039
Energy at 298.15K
HF Energy	-689.294039
Nuclear repulsion energy	64.556239

	hartrees
Energy at 0K	-689.298116
Energy at 298.15K	-689.297938
HF Energy	-689.298116
Nuclear repulsion energy	68.314419

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000

Number	Element	Mulliken
1	K	0.584
2	C	-0.116
3	N	-0.468

	x	y	z	Total
	0.000	0.000	12.096	12.096
CHELPG
AIM
ESP

<r²>	100.299
(<r²>)^1/2	10.015