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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	-189.063774
Energy at 298.15K	-189.064878
HF Energy	-189.063774
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	604	604	33.68
2	?_a	596	596	108.22
3	A'	3695	3695	34.36
4	A'	1896	1896	347.60
5	A'	1309	1309	0.06
6	A'	1107	1107	180.98

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.061	-0.352
O3	1.156	0.179
H4	-0.762	-1.278

	C1	O2	O3	H4
C1		1.3256	1.1858	1.8831
O2	1.3256		2.2791	0.9736
O3	1.1858	2.2791		2.4088
H4	1.8831	0.9736	2.4088

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

using model chemistry: wB97X-D/daug-cc-pVDZ

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	-189.066860
Energy at 298.15K	-189.067948
HF Energy	-189.066860
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3871	136.53
2	A'	1932	1932	258.58
3	A'	1267	1267	267.07
4	A'	1117	1117	54.72
5	A'	622	622	3.44
6	A"	555	555	85.90

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.943	-0.539
O3	1.169	0.246
H4	-1.808	-0.111

	C1	O2	O3	H4
C1		1.3376	1.1807	1.8811
O2	1.3376		2.2538	0.9642
O3	1.1807	2.2538		2.9983
H4	1.8811	0.9642	2.9983

Number	Element	Mulliken
1	C	0.285
2	O	-0.262
3	O	-0.338
4	H	0.315

	x	y	z	Total
	-1.093	-1.675	0.000	2.000
CHELPG
AIM
ESP

	x	y	z
x	3.960	0.140	0.000
y	0.140	3.418	0.000
z	0.000	0.000	2.464

<r²>	34.879
(<r²>)^1/2	5.906