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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	-188.959856
Energy at 298.15K	-188.960956
HF Energy	-188.221326
Nuclear repulsion energy	63.349937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3521	53.39
2	A'	1878	1796	322.38
3	A'	1302	1245	0.48
4	A'	1095	1047	193.12
5	A'	609	582	32.17
6	A"	593	568	107.48

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.060	-0.354
O3	1.154	0.184
H4	-0.753	-1.275

	C1	O2	O3	H4
C1		1.3240	1.1821	1.8721
O2	1.3240		2.2790	0.9712
O3	1.1821	2.2790		2.4012
H4	1.8721	0.9712	2.4012

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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	-188.963056
Energy at 298.15K	-188.964139
HF Energy	-188.222153
Nuclear repulsion energy	63.134438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3667	151.74
2	A'	1911	1828	229.59
3	A'	1249	1195	250.09
4	A'	1117	1068	68.47
5	A'	623	596	4.67
6	A"	556	532	87.11

Atom	x (Å)	y (Å)
C1	0.000	0.406
O2	-0.942	-0.541
O3	1.167	0.250
H4	-1.799	-0.103

	C1	O2	O3	H4
C1		1.3357	1.1776	1.8697
O2	1.3357		2.2528	0.9624
O3	1.1776	2.2528		2.9873
H4	1.8697	0.9624	2.9873