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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	-692.759088
Energy at 298.15K	-692.758331
HF Energy	-692.759088
Nuclear repulsion energy	61.121178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2178	2102	3.08
2	Σ	290	280	55.77
3	Π	39	38	9.56
3	Π	39	38	9.57

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.304
C2	0.000	0.000	-1.274
N3	0.000	0.000	-2.447

	K1	C2	N3
K1		2.5775	3.7503
C2	2.5775		1.1729
N3	3.7503	1.1729

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-692.761617
Energy at 298.15K
HF Energy	-692.761617
Nuclear repulsion energy	64.669897

	hartrees
Energy at 0K	-692.767849
Energy at 298.15K	-692.767746
HF Energy	-692.767849
Nuclear repulsion energy	68.938896

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	0.645
2	C	-0.408
3	N	-0.237

	x	y	z	Total
	0.000	0.000	11.715	11.715
CHELPG
AIM
ESP

	x	y	z
x	3.643	0.001	0.001
y	0.001	3.642	0.001
z	0.001	0.001	7.033