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	hartrees
Energy at 0K	-302.780590
Energy at 298.15K	-302.783716
HF Energy	-302.780590
Nuclear repulsion energy	162.111152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3376	102.11
2	A'	2907	2890	59.69
3	A'	1805	1794	161.44
4	A'	1735	1725	74.19
5	A'	1361	1353	316.86
6	A'	1279	1272	4.94
7	A'	1182	1175	1.27
8	A'	862	857	39.74
9	A'	669	665	10.96
10	A'	480	478	3.86
11	A'	279	278	35.93
12	A"	971	965	1.84
13	A"	741	736	72.95
14	A"	559	556	13.58
15	A"	183	182	18.74

Atom	x (Å)	y (Å)
C1	-0.760	-0.745
C2	0.000	0.590
O3	-0.150	-1.804
O4	-0.560	1.669
O5	1.335	0.406
H6	-1.879	-0.665
H7	1.439	-0.584

	C1	C2	O3	O4	O5	H6	H7
C1		1.5363	1.2219	2.4223	2.3900	1.1224	2.2050
C2	1.5363		2.3987	1.2155	1.3472	2.2600	1.8572
O3	1.2219	2.3987		3.4970	2.6623	2.0708	2.0034
O4	2.4223	1.2155	3.4970		2.2767	2.6812	3.0118
O5	2.3900	1.3472	2.6623	2.2767		3.3877	0.9955
H6	1.1224	2.2600	2.0708	2.6812	3.3877		3.3196
H7	2.2050	1.8572	2.0034	3.0118	0.9955	3.3196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.930	C1	C2	O5	111.798
C2	C1	O3	120.408	C2	C1	H6	115.554
C2	O5	H7	103.880	O3	C1	H6	124.038
O4	C2	O5	125.273

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.143
2	C	0.091
3	O	-0.151
4	O	-0.171
5	O	-0.104
6	H	0.037
7	H	0.155

	x	y	z	Total
	-0.304	-1.834	0.000	1.859
CHELPG
AIM
ESP

	x	y	z
x	5.078	-0.592	0.000
y	-0.592	5.456	0.000
z	0.000	0.000	2.190

<r²>	99.782
(<r²>)^1/2	9.989