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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	-188.805381
Energy at 298.15K	-188.806478
HF Energy	-188.204058
Nuclear repulsion energy	63.196155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3484	53.07
2	A'	1875	1768	323.42
3	A'	1296	1223	0.59
4	A'	1092	1030	192.36
5	A'	605	571	31.93
6	A"	593	560	110.07

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.063	-0.356
O3	1.157	0.186
H4	-0.755	-1.278

	C1	O2	O3	H4
C1		1.3274	1.1848	1.8764
O2	1.3274		2.2853	0.9726
O3	1.1848	2.2853		2.4086
H4	1.8764	0.9726	2.4086

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

using model chemistry: MP2/6-311+G(3df,2p)

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	-188.808603
Energy at 298.15K	-188.809686
HF Energy	-188.204818
Nuclear repulsion energy	62.988535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3845	3628	150.39
2	A'	1907	1799	228.48
3	A'	1247	1176	253.96
4	A'	1113	1050	63.16
5	A'	620	585	4.86
6	A"	558	527	88.47

Atom	x (Å)	y (Å)
C1	0.000	0.407
O2	-0.945	-0.542
O3	1.170	0.250
H4	-1.802	-0.103

	C1	O2	O3	H4
C1		1.3390	1.1803	1.8731
O2	1.3390		2.2581	0.9640
O3	1.1803	2.2581		2.9932
H4	1.8731	0.9640	2.9932