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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	-188.701012
Energy at 298.15K	-188.702122
HF Energy	-188.199435
Nuclear repulsion energy	63.560843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3532	40.18
2	A'	1975	1847	386.75
3	A'	1342	1255	0.67
4	A'	1130	1056	210.45
5	A'	634	593	38.21
6	A"	576	539	136.24

Atom	x (Å)	y (Å)
C1	0.000	0.442
O2	-1.054	-0.362
O3	1.146	0.190
H4	-0.737	-1.277

	C1	O2	O3	H4
C1		1.3260	1.1738	1.8704
O2	1.3260		2.2692	0.9688
O3	1.1738	2.2692		2.3874
H4	1.8704	0.9688	2.3874

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

using model chemistry: MP3/TZVP

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	-188.704318
Energy at 298.15K	-188.705403
HF Energy	-188.200236
Nuclear repulsion energy	63.309390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3924	3670	125.95
2	A'	2010	1880	274.05
3	A'	1296	1212	262.28
4	A'	1127	1054	77.77
5	A'	642	600	4.65
6	A"	537	502	100.34

Atom	x (Å)	y (Å)
C1	0.000	0.405
O2	-0.936	-0.551
O3	1.160	0.262
H4	-1.794	-0.120

	C1	O2	O3	H4
C1		1.3379	1.1690	1.8697
O2	1.3379		2.2478	0.9604
O3	1.1690	2.2478		2.9790
H4	1.8697	0.9604	2.9790