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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	-189.035259
Energy at 298.15K	-189.036439
HF Energy	-189.107974
Nuclear repulsion energy	63.182751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3461	13.94
2	A'	1877	1812	267.84
3	A'	1306	1260	0.50
4	A'	1077	1039	143.31
5	A'	593	572	30.56
6	A"	601	580	102.84

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.061	-0.354
O3	1.157	0.182
H4	-0.762	-1.284

	C1	O2	O3	H4
C1		1.3268	1.1856	1.8870
O2	1.3268		2.2818	0.9773
O3	1.1856	2.2818		2.4145
H4	1.8870	0.9773	2.4145

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

using model chemistry: G4

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	-189.037896
Energy at 298.15K	-189.039058
HF Energy	-189.110325
Nuclear repulsion energy	62.900274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3799	3666	103.45
2	A'	1909	1842	182.39
3	A'	1246	1203	235.74
4	A'	1093	1055	59.12
5	A'	617	595	3.57
6	A"	555	535	83.76

Atom	x (Å)	y (Å)
C1	0.000	0.414
O2	-0.944	-0.544
O3	1.170	0.248
H4	-1.809	-0.114

	C1	O2	O3	H4
C1		1.3441	1.1813	1.8845
O2	1.3441		2.2566	0.9661
O3	1.1813	2.2566		3.0006
H4	1.8845	0.9661	3.0006

Number	Element	Mulliken
1	C	0.160
2	O	-0.286
3	O	-0.183
4	H	0.308

	x	y	z	Total
	-0.991	-1.656	0.000	1.930
CHELPG
AIM
ESP

<r²>	34.536
(<r²>)^1/2	5.877

Number	Element	Mulliken
1	C	0.113
2	O	-0.285
3	O	-0.156
4	H	0.328