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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	CS trans	¹A^'

	hartrees
Energy at 0K	-188.912390
Energy at 298.15K	-188.913454
HF Energy	-188.912390
Nuclear repulsion energy	62.685924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3391	6.67
2	A'	1821	1802	233.68
3	A'	1268	1255	0.92
4	A'	1033	1023	109.55
5	A'	566	560	26.26
6	A"	603	597	88.27

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.072	-0.350
O3	1.167	0.178
H4	-0.762	-1.289

	C1	O2	O3	H4
C1		1.3339	1.1972	1.8926
O2	1.3339		2.3006	0.9887
O3	1.1972	2.3006		2.4230
H4	1.8926	0.9887	2.4230

All results from a given calculation for HOCO (Hydrocarboxyl radical)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	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	-188.914686
Energy at 298.15K	-188.915735
HF Energy	-188.914686
Nuclear repulsion energy	62.403701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3652	84.05
2	A'	1848	1829	159.55
3	A'	1204	1191	218.23
4	A'	1069	1058	45.43
5	A'	593	587	4.11
6	A"	551	546	79.88

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-0.953	-0.542
O3	1.180	0.240
H4	-1.816	-0.089

	C1	O2	O3	H4
C1		1.3531	1.1931	1.8855
O2	1.3531		2.2714	0.9748
O3	1.1931	2.2714		3.0136
H4	1.8855	0.9748	3.0136

Number	Element	Mulliken
1	C	0.125
2	O	-0.261
3	O	-0.163
4	H	0.299

	x	y	z	Total
	-0.949	-1.674	0.000	1.924
CHELPG
AIM
ESP

	x	y	z
x	3.317	0.343	0.000
y	0.343	2.859	0.000
z	0.000	0.000	1.740

<r²>	34.892
(<r²>)^1/2	5.907