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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	-692.763136
Energy at 298.15K	-692.762554
HF Energy	-692.763136
Nuclear repulsion energy	60.229980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2169	2088	0.00
2	Σ	273	263	59.70
3	Π	92	89	11.43
3	Π	92	89	11.43

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.327
C2	0.000	0.000	-1.305
N3	0.000	0.000	-2.484

	K1	C2	N3
K1		2.6322	3.8115
C2	2.6322		1.1793
N3	3.8115	1.1793

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

using model chemistry: TPSSh/6-31+G**

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	-692.765535
Energy at 298.15K	-692.764858
HF Energy	-692.765535
Nuclear repulsion energy	63.556505

	hartrees
Energy at 0K	-692.767371
Energy at 298.15K	-692.767202
HF Energy	-692.767371
Nuclear repulsion energy	67.749769

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	0.981
2	C	-0.642
3	N	-0.339

	x	y	z	Total
	0.000	0.000	12.723	12.723
CHELPG
AIM
ESP

<r²>	103.252
(<r²>)^1/2	10.161