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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	-188.606340
Energy at 298.15K	-188.607459
HF Energy	-188.132774
Nuclear repulsion energy	63.173983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3817	40.65
2	A'	1980	1980	329.03
3	A'	1349	1349	0.03
4	A'	1144	1144	203.22
5	A'	619	619	40.02
6	A"	610	610	141.05

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.062	-0.358
O3	1.156	0.183
H4	-0.749	-1.275

	C1	O2	O3	H4
C1		1.3315	1.1851	1.8764
O2	1.3315		2.2824	0.9692
O3	1.1851	2.2824		2.3982
H4	1.8764	0.9692	2.3982

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

using model chemistry: MP3=FULL/6-31G**

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	-188.607950
Energy at 298.15K	-188.609032
HF Energy	-188.132222
Nuclear repulsion energy	62.911725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3953	3953	112.41
2	A'	2015	2015	222.93
3	A'	1295	1295	289.90
4	A'	1145	1145	55.24
5	A'	630	630	3.71
6	A"	546	546	99.83

Atom	x (Å)	y (Å)
C1	0.000	0.411
O2	-0.944	-0.546
O3	1.170	0.252
H4	-1.804	-0.116

	C1	O2	O3	H4
C1		1.3439	1.1805	1.8793
O2	1.3439		2.2595	0.9614
O3	1.1805	2.2595		2.9966
H4	1.8793	0.9614	2.9966