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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	-692.804669
Energy at 298.15K	-692.804072
HF Energy	-692.804669
Nuclear repulsion energy	60.067747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2230	2128	0.01
2	Σ	263	251	55.30
3	Π	91	87	14.83
3	Π	91	87	14.83

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.339
C2	0.000	0.000	-1.331
N3	0.000	0.000	-2.494

	K1	C2	N3
K1		2.6705	3.8331
C2	2.6705		1.1626
N3	3.8331	1.1626

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

using model chemistry: mPW1PW91/TZVP

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	-692.807031
Energy at 298.15K	-692.806398
HF Energy	-692.807031
Nuclear repulsion energy	63.340063

	hartrees
Energy at 0K	-692.808554
Energy at 298.15K	-692.808365
HF Energy	-692.808554
Nuclear repulsion energy	67.145560

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	0.915
2	C	-0.628
3	N	-0.287

	x	y	z	Total
	0.000	0.000	13.261	13.261
CHELPG
AIM
ESP

<r²>	104.244
(<r²>)^1/2	10.210