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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	-188.206510
Energy at 298.15K	-188.207680
HF Energy	-188.206510
Nuclear repulsion energy	64.405884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4015	4015	103.47
2	A'	2063	2063	531.31
3	A'	1416	1416	5.50
4	A'	1227	1227	240.69
5	A'	673	673	49.96
6	A"	615	615	148.98

Atom	x (Å)	y (Å)
C1	0.000	0.429
O2	-1.040	-0.359
O3	1.135	0.196
H4	-0.762	-1.268

	C1	O2	O3	H4
C1		1.3047	1.1587	1.8606
O2	1.3047		2.2444	0.9503
O3	1.1587	2.2444		2.3966
H4	1.8606	0.9503	2.3966

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

using model chemistry: ROHF/aug-cc-pVTZ

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	-188.206971
Energy at 298.15K	-188.208103
HF Energy	-188.206971
Nuclear repulsion energy	64.211446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4132	4132	173.64
2	A'	2114	2114	446.06
3	A'	1379	1379	355.42
4	A'	1216	1216	33.44
5	A'	697	697	7.15
6	A"	541	541	89.61

Atom	x (Å)	y (Å)
C1	0.000	0.388
O2	-0.924	-0.544
O3	1.147	0.272
H4	-1.786	-0.159

	C1	O2	O3	H4
C1		1.3123	1.1531	1.8676
O2	1.3123		2.2263	0.9434
O3	1.1531	2.2263		2.9645
H4	1.8676	0.9434	2.9645

Number	Element	Mulliken
1	C	0.325
2	O	-0.186
3	O	-0.341
4	H	0.202

	x	y	z	Total
	-1.423	-1.483	0.000	2.055
CHELPG
AIM
ESP

<r²>	34.088
(<r²>)^1/2	5.839

Number	Element	Mulliken
1	C	0.319
2	O	-0.235
3	O	-0.338
4	H	0.254