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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	-188.839208
Energy at 298.15K	-188.840335
HF Energy	-188.206808
Nuclear repulsion energy	63.762703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3535	49.13
2	A'	1985	1852	357.99
3	A'	1349	1258	0.09
4	A'	1141	1064	196.00
5	A'	630	588	36.05
6	A"	601	560	116.63

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.052	-0.359
O3	1.145	0.191
H4	-0.743	-1.274

	C1	O2	O3	H4
C1		1.3191	1.1709	1.8647
O2	1.3191		2.2648	0.9653
O3	1.1709	2.2648		2.3895
H4	1.8647	0.9653	2.3895

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

using model chemistry: MP3=FULL/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	-188.841711
Energy at 298.15K	-188.842814
HF Energy	-188.207393
Nuclear repulsion energy	63.516996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3940	3674	139.42
2	A'	2022	1886	257.74
3	A'	1298	1210	268.57
4	A'	1148	1071	61.95
5	A'	646	602	3.98
6	A"	553	515	87.03

Atom	x (Å)	y (Å)
C1	0.000	0.401
O2	-0.934	-0.547
O3	1.158	0.262
H4	-1.790	-0.119

	C1	O2	O3	H4
C1		1.3309	1.1662	1.8634
O2	1.3309		2.2431	0.9567
O3	1.1662	2.2431		2.9719
H4	1.8634	0.9567	2.9719