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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	-689.192437
Energy at 298.15K	-689.191596
HF Energy	-689.192437
Nuclear repulsion energy	60.959348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2202	2085	3.04
2	Σ	287	272	49.43
3	Π	19	18	17.66
3	Π	19	18	17.66

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.307
C2	0.000	0.000	-1.278
N3	0.000	0.000	-2.453

	K1	C2	N3
K1		2.5848	3.7605
C2	2.5848		1.1757
N3	3.7605	1.1757

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

using model chemistry: M06-2X/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	-689.201198
Energy at 298.15K
HF Energy	-689.201198
Nuclear repulsion energy	64.590534

	hartrees
Energy at 0K	-689.205063
Energy at 298.15K	-689.204940
HF Energy	-689.205063
Nuclear repulsion energy	68.314169

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	0.591
2	C	-0.132
3	N	-0.458

	x	y	z	Total
	0.000	0.000	12.229	12.229
CHELPG
AIM
ESP

<r²>	100.255
(<r²>)^1/2	10.013