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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	C*V	¹Σ

	hartrees
Energy at 0K	-691.509487
Energy at 298.15K	-691.508894
HF Energy	-691.509487
Nuclear repulsion energy	59.833706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2409	2189	3.01
2	Σ	263	239	59.32
3	Π	92	84	12.85
3	Π	92	84	12.85

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.355
C2	0.000	0.000	-1.364
N3	0.000	0.000	-2.508

	K1	C2	N3
K1		2.7192	3.8631
C2	2.7192		1.1439
N3	3.8631	1.1439

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

using model chemistry: HF/TZVP

States and conformations

Conformer 1 (C*V)

Conformer 2 (C*V)

	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	-691.516555
Energy at 298.15K	-691.515987
HF Energy	-691.516555
Nuclear repulsion energy	63.443672

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	0.958
2	C	-0.607
3	N	-0.351

	x	y	z	Total
	0.000	0.000	13.994	13.994
CHELPG
AIM
ESP

<r²>	106.274
(<r²>)^1/2	10.309