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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	-692.749861
Energy at 298.15K	-692.749227
HF Energy	-692.749861
Nuclear repulsion energy	60.639750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2221	2128	1.06
2	Σ	290	277	52.41
3	Π	73	70	9.80
3	Π	73	70	9.80

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.318
C2	0.000	0.000	-1.294
N3	0.000	0.000	-2.467

	K1	C2	N3
K1		2.6120	3.7849
C2	2.6120		1.1729
N3	3.7849	1.1729

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

using model chemistry: B3LYPultrafine/6-31G*

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	-692.750301
Energy at 298.15K
HF Energy	-692.750301
Nuclear repulsion energy	64.098659

	hartrees
Energy at 0K	-692.757560
Energy at 298.15K	-692.757466
HF Energy	-692.757560
Nuclear repulsion energy	68.301252

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	0.654
2	C	-0.225
3	N	-0.429

	x	y	z	Total
	0.000	0.000	11.951	11.951
CHELPG
AIM
ESP

<r²>	101.580
(<r²>)^1/2	10.079