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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	-188.710640
Energy at 298.15K	-188.711748
HF Energy	-188.148238
Nuclear repulsion energy	63.068783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3500	48.61
2	A'	1891	1787	258.05
3	A'	1322	1249	0.16
4	A'	1103	1042	170.12
5	A'	605	572	31.63
6	A"	612	578	109.56

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.067	-0.354
O3	1.160	0.183
H4	-0.747	-1.273

	C1	O2	O3	H4
C1		1.3304	1.1883	1.8691
O2	1.3304		2.2907	0.9727
O3	1.1883	2.2907		2.3989
H4	1.8691	0.9727	2.3989

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

using model chemistry: MP2/6-31G(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	-188.712871
Energy at 298.15K	-188.713951
HF Energy	-188.148204
Nuclear repulsion energy	62.835566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3643	136.94
2	A'	1918	1812	171.39
3	A'	1262	1192	249.28
4	A'	1126	1064	49.75
5	A'	616	582	4.11
6	A"	559	528	87.86

Atom	x (Å)	y (Å)
C1	0.000	0.408
O2	-0.949	-0.542
O3	1.174	0.247
H4	-1.799	-0.088

	C1	O2	O3	H4
C1		1.3421	1.1846	1.8660
O2	1.3421		2.2641	0.9638
O3	1.1846	2.2641		2.9914
H4	1.8660	0.9638	2.9914