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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	-691.451526
Energy at 298.15K	-691.450728
HF Energy	-691.451526
Nuclear repulsion energy	60.768741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2421	2193	0.24
2	Σ	280	254	64.94
3	Π	32	29	7.73
3	Π	32	29	7.73

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.325
C2	0.000	0.000	-1.320
N3	0.000	0.000	-2.466

	K1	C2	N3
K1		2.6456	3.7911
C2	2.6456		1.1456
N3	3.7911	1.1456

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

using model chemistry: HF/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	-691.458560
Energy at 298.15K
HF Energy	-691.458560
Nuclear repulsion energy	64.587176

	hartrees
Energy at 0K	-691.462565
Energy at 298.15K	-691.462417
HF Energy	-691.462565
Nuclear repulsion energy	68.123283

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	0.725
2	C	-0.505
3	N	-0.220

	x	y	z	Total
	0.000	0.000	12.809	12.809
CHELPG
AIM
ESP

<r²>	102.274
(<r²>)^1/2	10.113