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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	-188.383192
Energy at 298.15K	-188.384246
HF Energy	-188.062797
Nuclear repulsion energy	60.899316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3379	25.38
2	A'	1871	1802	1434.68
3	A'	1273	1226	5.34
4	A'	991	955	158.18
5	A'	555	535	30.49
6	A"	620	597	214.93

Atom	x (Å)	y (Å)
C1	0.000	0.453
O2	-1.093	-0.389
O3	1.201	0.218
H4	-0.870	-1.359

	C1	O2	O3	H4
C1		1.3794	1.2240	2.0101
O2	1.3794		2.3728	0.9953
O3	1.2240	2.3728		2.6033
H4	2.0101	0.9953	2.6033

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

using model chemistry: MP2/LANL2DZ

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	-188.389278
Energy at 298.15K	-188.390305
HF Energy	-188.064864
Nuclear repulsion energy	60.694817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3539	76.39
2	A'	1959	1887	1428.98
3	A'	1199	1155	243.52
4	A'	969	933	125.04
5	A'	557	536	10.63
6	A"	589	567	143.75

Atom	x (Å)	y (Å)
C1	0.000	0.430
O2	-0.973	-0.578
O3	1.208	0.279
H4	-1.880	-0.192

	C1	O2	O3	H4
C1		1.4012	1.2176	1.9799
O2	1.4012		2.3436	0.9853
O3	1.2176	2.3436		3.1235
H4	1.9799	0.9853	3.1235