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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	-188.159477
Energy at 298.15K	-188.160643
HF Energy	-188.159477
Nuclear repulsion energy	64.125855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4025	4025	101.80
2	A'	2052	2052	524.10
3	A'	1419	1419	2.44
4	A'	1223	1223	238.14
5	A'	667	667	48.85
6	A"	616	616	150.06

Atom	x (Å)	y (Å)
C1	0.000	0.432
O2	-1.045	-0.359
O3	1.140	0.194
H4	-0.760	-1.268

	C1	O2	O3	H4
C1		1.3109	1.1647	1.8628
O2	1.3109		2.2538	0.9529
O3	1.1647	2.2538		2.3972
H4	1.8628	0.9529	2.3972

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

using model chemistry: ROHF/aug-cc-pVDZ

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	-188.159927
Energy at 298.15K	-188.161053
HF Energy	-188.159927
Nuclear repulsion energy	63.923998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4141	4141	169.26
2	A'	2102	2102	434.86
3	A'	1389	1389	343.90
4	A'	1204	1204	40.41
5	A'	687	687	6.59
6	A"	541	541	90.11

Atom	x (Å)	y (Å)
C1	0.000	0.391
O2	-0.929	-0.545
O3	1.153	0.271
H4	-1.790	-0.152

	C1	O2	O3	H4
C1		1.3185	1.1590	1.8701
O2	1.3185		2.2358	0.9461
O3	1.1590	2.2358		2.9726
H4	1.8701	0.9461	2.9726

Number	Element	Mulliken
1	C	0.613
2	O	-0.362
3	O	-0.385
4	H	0.135

	x	y	z	Total
	-1.412	-1.465	0.000	2.034
CHELPG
AIM
ESP

<r²>	34.343
(<r²>)^1/2	5.860

Number	Element	Mulliken
1	C	0.594
2	O	-0.451
3	O	-0.392
4	H	0.249