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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	-692.756621
Energy at 298.15K	-692.756005
HF Energy	-692.756621
Nuclear repulsion energy	59.806753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2121	2084	0.03
2	Σ	267	262	57.24
3	Π	85	84	11.26
3	Π	85	84	11.26

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.338
C2	0.000	0.000	-1.318
N3	0.000	0.000	-2.502

	K1	C2	N3
K1		2.6560	3.8403
C2	2.6560		1.1843
N3	3.8403	1.1843

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

using model chemistry: B97D3/6-31+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	-692.759001
Energy at 298.15K	-692.758299
HF Energy	-692.759001
Nuclear repulsion energy	63.066699

	hartrees
Energy at 0K	-692.760664
Energy at 298.15K	-692.760470
HF Energy	-692.760664
Nuclear repulsion energy	67.093637

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	0.983
2	C	-0.658
3	N	-0.325

	x	y	z	Total
	0.000	0.000	12.710	12.710
CHELPG
AIM
ESP

<r²>	104.748
(<r²>)^1/2	10.235