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	hartrees
Energy at 0K	-302.897997
Energy at 298.15K	-302.901174
HF Energy	-302.897997
Nuclear repulsion energy	163.982608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3681	3540	108.73
2	A'	3018	2903	36.75
3	A'	1876	1804	239.85
4	A'	1828	1758	109.86
5	A'	1394	1341	322.62
6	A'	1349	1298	16.65
7	A'	1231	1184	11.23
8	A'	899	864	47.24
9	A'	692	666	14.73
10	A'	505	486	5.90
11	A'	279	269	35.27
12	A"	1028	989	3.92
13	A"	704	677	79.49
14	A"	585	562	24.07
15	A"	171	164	28.36

Atom	x (Å)	y (Å)
C1	-0.743	-0.754
C2	0.000	0.581
O3	-0.141	-1.792
O4	-0.580	1.626
O5	1.319	0.444
H6	-1.842	-0.679
H7	1.512	-0.508

	C1	C2	O3	O4	O5	H6	H7
C1		1.5276	1.1997	2.3858	2.3852	1.1016	2.2682
C2	1.5276		2.3771	1.1954	1.3265	2.2313	1.8635
O3	1.1997	2.3771		3.4463	2.6713	2.0326	2.0932
O4	2.3858	1.1954	3.4463		2.2370	2.6277	2.9887
O5	2.3852	1.3265	2.6713	2.2370		3.3549	0.9721
H6	1.1016	2.2313	2.0326	2.6277	3.3549		3.3582
H7	2.2682	1.8635	2.0932	2.9887	0.9721	3.3582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.884	C1	C2	O5	113.194
C2	C1	O3	120.815	C2	C1	H6	115.174
C2	O5	H7	107.328	O3	C1	H6	124.011
O4	C2	O5	124.922

All results from a given calculation for CHOCOOH (oxo acetic acid)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.099
2	C	0.550
3	O	-0.547
4	O	-0.486
5	O	-0.288
6	H	0.446
7	H	0.226

	x	y	z	Total
	-0.284	-1.896	0.000	1.918
CHELPG
AIM
ESP

	x	y	z
x	5.727	-0.576	0.000
y	-0.576	6.407	0.000
z	0.000	0.000	3.442

<r²>	98.743
(<r²>)^1/2	9.937