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	hartrees
Energy at 0K	-302.888120
Energy at 298.15K	-302.891273
HF Energy	-302.888120
Nuclear repulsion energy	163.834068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3542	109.71
2	A'	3028	2907	36.99
3	A'	1885	1810	227.00
4	A'	1834	1761	117.45
5	A'	1387	1332	325.57
6	A'	1356	1302	22.53
7	A'	1221	1172	9.84
8	A'	894	859	48.99
9	A'	693	666	14.67
10	A'	506	486	5.87
11	A'	279	268	36.45
12	A"	1008	968	3.22
13	A"	691	663	90.94
14	A"	576	553	37.31
15	A"	168	162	29.07

Atom	x (Å)	y (Å)
C1	-0.744	-0.756
C2	0.000	0.582
O3	-0.141	-1.794
O4	-0.581	1.626
O5	1.321	0.447
H6	-1.844	-0.683
H7	1.519	-0.506

	C1	C2	O3	O4	O5	H6	H7
C1		1.5308	1.2002	2.3878	2.3899	1.1021	2.2768
C2	1.5308		2.3795	1.1952	1.3276	2.2359	1.8677
O3	1.2002	2.3795		3.4481	2.6755	2.0331	2.1011
O4	2.3878	1.1952	3.4481		2.2375	2.6320	2.9920
O5	2.3899	1.3276	2.6755	2.2375		3.3604	0.9728
H6	1.1021	2.2359	2.0331	2.6320	3.3604		3.3674
H7	2.2768	1.8677	2.1011	2.9920	0.9728	3.3674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.835	C1	C2	O5	113.272
C2	C1	O3	120.742	C2	C1	H6	115.286
C2	O5	H7	107.559	O3	C1	H6	123.972
O4	C2	O5	124.893

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

using model chemistry: HSEh1PBE/TZVP

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	0.122
2	C	0.213
3	O	-0.267
4	O	-0.263
5	O	-0.226
6	H	0.125
7	H	0.295

	x	y	z	Total
	-0.348	-2.018	0.000	2.048
CHELPG
AIM
ESP

	x	y	z
x	5.124	-0.782	0.000
y	-0.782	5.807	0.000
z	0.000	0.000	2.680

<r²>	99.004
(<r²>)^1/2	9.950