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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	-692.748046
Energy at 298.15K	-692.747474
HF Energy	-692.748046
Nuclear repulsion energy	60.417239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2223	2116	0.06
2	Σ	276	263	61.66
3	Π	94	89	11.13
3	Π	94	89	11.13

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.324
C2	0.000	0.000	-1.304
N3	0.000	0.000	-2.477

	K1	C2	N3
K1		2.6284	3.8012
C2	2.6284		1.1728
N3	3.8012	1.1728

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

using model chemistry: mPW1PW91/6-31+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	-692.750857
Energy at 298.15K	-692.750179
HF Energy	-692.750857
Nuclear repulsion energy	63.766884

	hartrees
Energy at 0K	-692.752749
Energy at 298.15K	-692.752589
HF Energy	-692.752749
Nuclear repulsion energy	67.913419

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	0.991
2	C	-0.617
3	N	-0.374

	x	y	z	Total
	0.000	0.000	12.796	12.796
CHELPG
AIM
ESP

	x	y	z
x	3.316	0.000	0.000
y	0.000	3.316	-0.000
z	0.000	-0.000	6.958