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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	-188.545969
Energy at 298.15K	-188.547099
HF Energy	-188.126438
Nuclear repulsion energy	63.292111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3463	52.66
2	A'	1996	1844	353.52
3	A'	1372	1267	0.11
4	A'	1168	1079	213.74
5	A'	629	581	43.43
6	A"	620	573	153.90

Atom	x (Å)	y (Å)
C1	0.000	0.444
O2	-1.059	-0.356
O3	1.153	0.183
H4	-0.753	-1.281

	C1	O2	O3	H4
C1		1.3273	1.1822	1.8816
O2	1.3273		2.2771	0.9737
O3	1.1822	2.2771		2.4034
H4	1.8816	0.9737	2.4034

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

using model chemistry: CID/6-31G*

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	-188.546974
Energy at 298.15K	-188.548065
HF Energy	-188.125994
Nuclear repulsion energy	63.035124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3595	132.06
2	A'	2034	1879	243.41
3	A'	1327	1226	310.99
4	A'	1161	1072	52.35
5	A'	641	592	4.46
6	A"	552	510	105.08

Atom	x (Å)	y (Å)
C1	0.000	0.407
O2	-0.941	-0.546
O3	1.168	0.256
H4	-1.809	-0.123

	C1	O2	O3	H4
C1		1.3392	1.1772	1.8850
O2	1.3392		2.2562	0.9653
O3	1.1772	2.2562		3.0007
H4	1.8850	0.9653	3.0007