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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	-692.716489
Energy at 298.15K	-692.715872
HF Energy	-692.716489
Nuclear repulsion energy	61.252602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2212	2130	2.65
2	Σ	284	273	66.13
3	Π	78	75	10.76
3	Π	78	75	10.76

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.303
C2	0.000	0.000	-1.276
N3	0.000	0.000	-2.442

	K1	C2	N3
K1		2.5789	3.7446
C2	2.5789		1.1658
N3	3.7446	1.1658

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

using model chemistry: B3PW91/6-311G**

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	-692.719076
Energy at 298.15K
HF Energy	-692.719076
Nuclear repulsion energy	64.745376

	hartrees
Energy at 0K	-692.722968
Energy at 298.15K	-692.722826
HF Energy	-692.722968
Nuclear repulsion energy	68.844083

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	0.763
2	C	-0.433
3	N	-0.330

	x	y	z	Total
	0.000	0.000	11.970	11.970
CHELPG
AIM
ESP

<r²>	99.619
(<r²>)^1/2	9.981