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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	-188.813190
Energy at 298.15K	-188.814295
HF Energy	-188.209197
Nuclear repulsion energy	63.429485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3572	49.64
2	A'	1933	1850	365.26
3	A'	1333	1276	0.06
4	A'	1117	1069	204.78
5	A'	621	594	34.37
6	A"	580	555	114.38

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.057	-0.362
O3	1.151	0.193
H4	-0.747	-1.280

	C1	O2	O3	H4
C1		1.3265	1.1769	1.8749
O2	1.3265		2.2767	0.9694
O3	1.1769	2.2767		2.4027
H4	1.8749	0.9694	2.4027

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

using model chemistry: CCD/aug-cc-pVTZ

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	-188.816106
Energy at 298.15K	-188.817188
HF Energy	-188.210104
Nuclear repulsion energy	63.204399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3709	136.56
2	A'	1972	1887	267.86
3	A'	1283	1228	257.46
4	A'	1118	1070	74.25
5	A'	633	606	4.32
6	A"	539	515	85.65

Atom	x (Å)	y (Å)
C1	0.000	0.404
O2	-0.938	-0.550
O3	1.163	0.262
H4	-1.799	-0.123

	C1	O2	O3	H4
C1		1.3381	1.1719	1.8748
O2	1.3381		2.2529	0.9611
O3	1.1719	2.2529		2.9874
H4	1.8748	0.9611	2.9874