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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	-187.357722
Energy at 298.15K	-187.358784
HF Energy	-187.065504
Nuclear repulsion energy	61.952401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3261	12.10
2	A'	1874	1744	281.14
3	A'	1358	1264	6.56
4	A'	1037	965	186.19
5	A'	607	564	46.12
6	A"	554	516	183.74

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.075	-0.384
O3	1.177	0.217
H4	-0.817	-1.343

	C1	O2	O3	H4
C1		1.3585	1.1994	1.9676
O2	1.3585		2.3307	0.9935
O3	1.1994	2.3307		2.5316
H4	1.9676	0.9935	2.5316

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

using model chemistry: CID/3-21G*

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	-187.359650
Energy at 298.15K	-187.360664
HF Energy	-187.065643
Nuclear repulsion energy	61.679769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3412	73.91
2	A'	1924	1790	164.45
3	A'	1250	1163	213.71
4	A'	1032	960	118.93
5	A'	620	577	8.05
6	A"	488	454	130.97

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-0.955	-0.578
O3	1.187	0.288
H4	-1.854	-0.181

	C1	O2	O3	H4
C1		1.3788	1.1934	1.9478
O2	1.3788		2.3101	0.9828
O3	1.1934	2.3101		3.0764
H4	1.9478	0.9828	3.0764