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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	-188.704993
Energy at 298.15K	-188.706096
HF Energy	-188.199060
Nuclear repulsion energy	63.412456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3550	38.41
2	A'	1950	1848	369.18
3	A'	1334	1265	0.70
4	A'	1117	1059	210.39
5	A'	629	596	36.97
6	A"	572	542	135.12

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.057	-0.363
O3	1.149	0.190
H4	-0.739	-1.280

	C1	O2	O3	H4
C1		1.3289	1.1768	1.8744
O2	1.3289		2.2746	0.9708
O3	1.1768	2.2746		2.3932
H4	1.8744	0.9708	2.3932

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

using model chemistry: CCD/TZVP

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	-188.708283
Energy at 298.15K	-188.709361
HF Energy	-188.199834
Nuclear repulsion energy	63.148416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3688	122.07
2	A'	1983	1880	259.59
3	A'	1287	1220	254.37
4	A'	1112	1054	82.64
5	A'	637	604	5.09
6	A"	534	506	100.44

Atom	x (Å)	y (Å)
C1	0.000	0.406
O2	-0.938	-0.552
O3	1.163	0.262
H4	-1.799	-0.121

	C1	O2	O3	H4
C1		1.3412	1.1720	1.8742
O2	1.3412		2.2537	0.9624
O3	1.1720	2.2537		2.9864
H4	1.8742	0.9624	2.9864