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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	-188.361994
Energy at 298.15K	-188.362986
HF Energy	-188.022410
Nuclear repulsion energy	60.989101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3349	12.90
2	A'	1670	1609	185.18
3	A'	1299	1252	5.09
4	A'	964	929	217.24
5	A'	563	542	43.24
6	A"	519	500	195.49

Atom	x (Å)	y (Å)
C1	0.000	0.462
O2	-1.092	-0.380
O3	1.198	0.201
H4	-0.849	-1.340

	C1	O2	O3	H4
C1		1.3792	1.2262	1.9923
O2	1.3792		2.3625	0.9898
O3	1.2262	2.3625		2.5623
H4	1.9923	0.9898	2.5623

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

using model chemistry: QCISD/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	-188.365307
Energy at 298.15K	-188.366283
HF Energy	-188.023580
Nuclear repulsion energy	60.803477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3525	74.23
2	A'	1733	1670	99.95
3	A'	1208	1164	210.30
4	A'	966	931	127.30
5	A'	583	562	11.24
6	A"	488	471	149.97

Atom	x (Å)	y (Å)
C1	0.000	0.433
O2	-0.973	-0.573
O3	1.207	0.272
H4	-1.875	-0.192

	C1	O2	O3	H4
C1		1.3986	1.2175	1.9760
O2	1.3986		2.3373	0.9791
O3	1.2175	2.3373		3.1163
H4	1.9760	0.9791	3.1163