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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	C*V	¹Σ
1	3	no	CS	¹A^'

	hartrees
Energy at 0K	-685.464746
Energy at 298.15K	-685.464393
HF Energy	-685.464746
Nuclear repulsion energy	60.459928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2173	2173	46.77
2	Σ	339	339	22.45
3	Π	164	164	7.99
3	Π	164	164	7.99

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.308
C2	0.000	0.000	-1.259
N3	0.000	0.000	-2.471

	K1	C2	N3
K1		2.5665	3.7790
C2	2.5665		1.2125
N3	3.7790	1.2125

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

using model chemistry: B97D3/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	-685.452706
Energy at 298.15K	-685.452109
HF Energy	-685.452706
Nuclear repulsion energy	63.043351

	hartrees
Energy at 0K	-685.463745
Energy at 298.15K	-685.463744
HF Energy	-685.463745
Nuclear repulsion energy	68.909448

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	0.449
2	C	-0.146
3	N	-0.303

	x	y	z	Total
	0.000	0.000	9.416	9.416
CHELPG
AIM
ESP

<r²>	99.126
(<r²>)^1/2	9.956