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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	-188.665018
Energy at 298.15K	-188.666119
HF Energy	-188.162958
Nuclear repulsion energy	62.985986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3734	46.61
2	A'	1925	1925	372.71
3	A'	1331	1331	0.72
4	A'	1098	1098	203.33
5	A'	613	613	32.35
6	A"	582	582	113.54

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.065	-0.367
O3	1.158	0.195
H4	-0.747	-1.286

	C1	O2	O3	H4
C1		1.3379	1.1847	1.8836
O2	1.3379		2.2934	0.9726
O3	1.1847	2.2934		2.4138
H4	1.8836	0.9726	2.4138

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

using model chemistry: MP3/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	-188.667919
Energy at 298.15K	-188.668997
HF Energy	-188.163739
Nuclear repulsion energy	62.771543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3872	3872	129.00
2	A'	1962	1962	271.08
3	A'	1289	1289	249.85
4	A'	1097	1097	82.24
5	A'	623	623	3.96
6	A"	542	542	84.94

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.945	-0.554
O3	1.171	0.263
H4	-1.807	-0.122

	C1	O2	O3	H4
C1		1.3492	1.1799	1.8838
O2	1.3492		2.2679	0.9646
O3	1.1799	2.2679		3.0030
H4	1.8838	0.9646	3.0030