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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	-188.799076
Energy at 298.15K	-188.800194
HF Energy	-188.206429
Nuclear repulsion energy	63.578065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3567	49.59
2	A'	1969	1860	352.08
3	A'	1346	1272	0.07
4	A'	1131	1069	197.16
5	A'	627	593	34.94
6	A"	591	559	116.30

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.055	-0.361
O3	1.147	0.191
H4	-0.740	-1.275

	C1	O2	O3	H4
C1		1.3245	1.1740	1.8674
O2	1.3245		2.2707	0.9667
O3	1.1740	2.2707		2.3897
H4	1.8674	0.9667	2.3897

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

using model chemistry: MP3/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	-188.801717
Energy at 298.15K	-188.802810
HF Energy	-188.207000
Nuclear repulsion energy	63.336366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3923	3706	136.75
2	A'	2006	1895	251.99
3	A'	1296	1224	262.43
4	A'	1138	1075	67.34
5	A'	642	606	3.89
6	A"	544	514	86.81

Atom	x (Å)	y (Å)
C1	0.000	0.404
O2	-0.937	-0.549
O3	1.161	0.261
H4	-1.793	-0.119

	C1	O2	O3	H4
C1		1.3361	1.1694	1.8676
O2	1.3361		2.2481	0.9582
O3	1.1694	2.2481		2.9779
H4	1.8676	0.9582	2.9779