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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	-188.386556
Energy at 298.15K	-188.387609
HF Energy	-188.063119
Nuclear repulsion energy	60.892114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3383	25.44
2	A'	1868	1803	1419.41
3	A'	1273	1228	5.35
4	A'	989	955	158.85
5	A'	555	536	30.17
6	A"	618	597	214.03

Atom	x (Å)	y (Å)
C1	0.000	0.454
O2	-1.093	-0.389
O3	1.201	0.219
H4	-0.869	-1.359

	C1	O2	O3	H4
C1		1.3798	1.2240	2.0099
O2	1.3798		2.3731	0.9954
O3	1.2240	2.3731		2.6026
H4	2.0099	0.9954	2.6026

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

using model chemistry: MP2/SDD

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	-188.392691
Energy at 298.15K	-188.393717
HF Energy	-188.065164
Nuclear repulsion energy	60.688618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3544	76.61
2	A'	1956	1888	1413.04
3	A'	1199	1157	243.28
4	A'	967	933	125.37
5	A'	556	537	10.75
6	A"	588	568	143.65

Atom	x (Å)	y (Å)
C1	0.000	0.431
O2	-0.973	-0.578
O3	1.208	0.279
H4	-1.880	-0.192

	C1	O2	O3	H4
C1		1.4017	1.2175	1.9800
O2	1.4017		2.3438	0.9855
O3	1.2175	2.3438		3.1235
H4	1.9800	0.9855	3.1235