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	hartrees
Energy at 0K	-303.092921
Energy at 298.15K	-303.096095
HF Energy	-303.092921
Nuclear repulsion energy	163.900867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3574	104.95
2	A'	3027	2894	39.75
3	A'	1900	1816	216.60
4	A'	1847	1766	130.59
5	A'	1409	1347	346.28
6	A'	1357	1297	11.86
7	A'	1245	1191	7.39
8	A'	897	858	47.83
9	A'	698	667	16.75
10	A'	508	485	5.63
11	A'	289	277	35.45
12	A"	1018	973	3.26
13	A"	699	668	81.54
14	A"	581	555	27.43
15	A"	161	154	27.05

Atom	x (Å)	y (Å)
C1	-0.737	-0.764
C2	0.000	0.583
O3	-0.141	-1.802
O4	-0.587	1.622
O5	1.318	0.462
H6	-1.835	-0.686
H7	1.532	-0.481

	C1	C2	O3	O4	O5	H6	H7
C1		1.5354	1.1975	2.3899	2.3927	1.1006	2.2863
C2	1.5354		2.3897	1.1928	1.3239	2.2307	1.8651
O3	1.1975	2.3897		3.4528	2.6933	2.0289	2.1317
O4	2.3899	1.1928	3.4528		2.2308	2.6228	2.9850
O5	2.3927	1.3239	2.6933	2.2308		3.3552	0.9663
H6	1.1006	2.2307	2.0289	2.6228	3.3552		3.3728
H7	2.2863	1.8651	2.1317	2.9850	0.9663	3.3728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.826	C1	C2	O5	113.410
C2	C1	O3	121.464	C2	C1	H6	114.610
C2	O5	H7	108.042	O3	C1	H6	123.926
O4	C2	O5	124.765

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

using model chemistry: wB97X-D/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	0.145
2	C	0.242
3	O	-0.242
4	O	-0.264
5	O	-0.197
6	H	0.096
7	H	0.220

	x	y	z	Total
	-0.253	-1.901	0.000	1.918
CHELPG
AIM
ESP

	x	y	z
x	5.110	-0.628	0.000
y	-0.628	5.733	0.000
z	0.000	0.000	2.792

<r²>	98.681
(<r²>)^1/2	9.934