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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	-685.428326
Energy at 298.15K	-685.428023
HF Energy	-685.428326
Nuclear repulsion energy	61.275010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2311	2031	42.39
2	Σ	365	321	33.39
3	Π	171	150	8.54
3	Π	171	150	8.54

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.291
C2	0.000	0.000	-1.244
N3	0.000	0.000	-2.438

	K1	C2	N3
K1		2.5350	3.7295
C2	2.5350		1.1945
N3	3.7295	1.1945

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

using model chemistry: mPW1PW91/STO-3G

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	-685.414925
Energy at 298.15K	-685.414270
HF Energy	-685.414925
Nuclear repulsion energy	64.063925

	hartrees
Energy at 0K	-685.428919
Energy at 298.15K	-685.428970
HF Energy	-685.428919
Nuclear repulsion energy	69.838310

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	0.487
2	C	-0.163
3	N	-0.325

	x	y	z	Total
	0.000	0.000	10.034	10.034
CHELPG
AIM
ESP

<r²>	96.897
(<r²>)^1/2	9.844