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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	-188.746032
Energy at 298.15K	-188.747149
HF Energy	-188.181728
Nuclear repulsion energy	63.133459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3543	40.58
2	A'	1896	1798	288.65
3	A'	1329	1261	1.79
4	A'	1114	1057	182.11
5	A'	617	585	33.08
6	A"	608	577	117.66

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.065	-0.355
O3	1.158	0.182
H4	-0.736	-1.269

	C1	O2	O3	H4
C1		1.3313	1.1867	1.8632
O2	1.3313		2.2868	0.9710
O3	1.1867	2.2868		2.3852
H4	1.8632	0.9710	2.3852

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

using model chemistry: MP2=FULL/6-311G**

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	-188.748590
Energy at 298.15K	-188.749674
HF Energy	-188.181560
Nuclear repulsion energy	62.853231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3888	3688	135.45
2	A'	1920	1821	191.12
3	A'	1272	1206	253.32
4	A'	1123	1065	62.73
5	A'	623	591	4.81
6	A"	552	524	95.29

Atom	x (Å)	y (Å)
C1	0.000	0.408
O2	-0.948	-0.546
O3	1.172	0.251
H4	-1.793	-0.086

	C1	O2	O3	H4
C1		1.3444	1.1826	1.8602
O2	1.3444		2.2646	0.9623
O3	1.1826	2.2646		2.9846
H4	1.8602	0.9623	2.9846