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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	-188.628653
Energy at 298.15K	-188.629801
HF Energy	-188.176416
Nuclear repulsion energy	63.771398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3559	32.51
2	A'	2003	1861	387.82
3	A'	1372	1275	1.03
4	A'	1177	1093	218.17
5	A'	640	595	44.48
6	A"	631	586	159.18

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.050	-0.359
O3	1.145	0.189
H4	-0.757	-1.275

	C1	O2	O3	H4
C1		1.3187	1.1716	1.8740
O2	1.3187		2.2622	0.9620
O3	1.1716	2.2622		2.4006
H4	1.8740	0.9620	2.4006

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

using model chemistry: CID/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	-188.630270
Energy at 298.15K	-188.631381
HF Energy	-188.176394
Nuclear repulsion energy	63.500804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3985	3702	112.02
2	A'	2041	1897	268.24
3	A'	1337	1242	318.93
4	A'	1154	1072	53.84
5	A'	654	607	5.20
6	A"	563	523	115.38

Atom	x (Å)	y (Å)
C1	0.000	0.401
O2	-0.934	-0.548
O3	1.158	0.266
H4	-1.797	-0.143

	C1	O2	O3	H4
C1		1.3314	1.1660	1.8772
O2	1.3314		2.2446	0.9534
O3	1.1660	2.2446		2.9830
H4	1.8772	0.9534	2.9830