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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	-692.844692
Energy at 298.15K	-692.844086
HF Energy	-692.844692
Nuclear repulsion energy	61.277632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2236	2147	2.34
2	Σ	293	281	67.15
3	Π	78	75	10.82
3	Π	78	75	10.82

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.303
C2	0.000	0.000	-1.279
N3	0.000	0.000	-2.441

	K1	C2	N3
K1		2.5820	3.7446
C2	2.5820		1.1625
N3	3.7446	1.1625

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

using model chemistry: B1B95/6-311G**

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	-692.847542
Energy at 298.15K
HF Energy	-692.847542
Nuclear repulsion energy	64.723885

	hartrees
Energy at 0K	-692.852186
Energy at 298.15K	-692.852112
HF Energy	-692.852186
Nuclear repulsion energy	69.085126

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	0.761
2	C	-0.432
3	N	-0.329

	x	y	z	Total
	0.000	0.000	12.013	12.013
CHELPG
AIM
ESP

<r²>	99.642
(<r²>)^1/2	9.982