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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	-188.753629
Energy at 298.15K	-188.754741
HF Energy	-188.199519
Nuclear repulsion energy	63.598729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3527	40.24
2	A'	1978	1847	387.67
3	A'	1341	1252	0.65
4	A'	1131	1056	210.46
5	A'	635	592	38.43
6	A"	577	539	136.39

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.054	-0.362
O3	1.146	0.190
H4	-0.737	-1.277

	C1	O2	O3	H4
C1		1.3250	1.1730	1.8699
O2	1.3250		2.2679	0.9687
O3	1.1730	2.2679		2.3870
H4	1.8699	0.9687	2.3870

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

using model chemistry: MP3=FULL/TZVP

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	-188.756926
Energy at 298.15K	-188.758013
HF Energy	-188.200329
Nuclear repulsion energy	63.347824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3925	3665	126.77
2	A'	2013	1880	275.19
3	A'	1295	1209	263.98
4	A'	1129	1054	76.32
5	A'	643	600	4.65
6	A"	537	502	100.49

Atom	x (Å)	y (Å)
C1	0.000	0.405
O2	-0.935	-0.550
O3	1.159	0.262
H4	-1.794	-0.120

	C1	O2	O3	H4
C1		1.3368	1.1683	1.8692
O2	1.3368		2.2465	0.9602
O3	1.1683	2.2465		2.9779
H4	1.8692	0.9602	2.9779