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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	-188.731920
Energy at 298.15K	-188.733043
HF Energy	-188.174433
Nuclear repulsion energy	63.123055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3480	26.38
2	A'	1895	1795	296.88
3	A'	1325	1254	2.20
4	A'	1123	1063	190.42
5	A'	613	581	36.74
6	A"	630	597	141.72

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.063	-0.355
O3	1.158	0.183
H4	-0.762	-1.279

	C1	O2	O3	H4
C1		1.3290	1.1872	1.8831
O2	1.3290		2.2854	0.9721
O3	1.1872	2.2854		2.4135
H4	1.8831	0.9721	2.4135

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

using model chemistry: MP2=FULL/6-311G*

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	-188.734342
Energy at 298.15K	-188.735436
HF Energy	-188.174163
Nuclear repulsion energy	62.861263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3639	112.87
2	A'	1922	1821	184.76
3	A'	1282	1215	286.75
4	A'	1119	1060	53.89
5	A'	623	590	5.25
6	A"	573	543	116.92

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.946	-0.544
O3	1.172	0.252
H4	-1.807	-0.113

	C1	O2	O3	H4
C1		1.3430	1.1824	1.8808
O2	1.3430		2.2626	0.9626
O3	1.1824	2.2626		3.0010
H4	1.8808	0.9626	3.0010