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	hartrees
Energy at 0K	-301.067107
Energy at 298.15K	-301.070316
HF Energy	-301.067107
Nuclear repulsion energy	160.494259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3055	60.13
2	A'	2969	2942	51.38
3	A'	1751	1735	84.33
4	A'	1629	1614	26.67
5	A'	1336	1324	303.92
6	A'	1306	1294	19.93
7	A'	1110	1100	7.56
8	A'	821	814	43.38
9	A'	665	659	8.09
10	A'	470	466	2.29
11	A'	292	289	40.31
12	A"	1012	1003	6.73
13	A"	782	775	109.66
14	A"	579	573	11.75
15	A"	232	230	14.66

Atom	x (Å)	y (Å)
C1	-0.791	-0.715
C2	0.000	0.600
O3	-0.183	-1.804
O4	-0.514	1.720
O5	1.351	0.332
H6	-1.891	-0.595
H7	1.407	-0.693

	C1	C2	O3	O4	O5	H6	H7
C1		1.5343	1.2470	2.4502	2.3839	1.1067	2.1973
C2	1.5343		2.4112	1.2321	1.3774	2.2365	1.9109
O3	1.2470	2.4112		3.5393	2.6302	2.0923	1.9396
O4	2.4502	1.2321	3.5393		2.3249	2.6927	3.0843
O5	2.3839	1.3774	2.6302	2.3249		3.3717	1.0270
H6	1.1067	2.2365	2.0923	2.6927	3.3717		3.2989
H7	2.1973	1.9109	1.9396	3.0843	1.0270	3.2989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.316	C1	C2	O5	109.797
C2	C1	O3	119.848	C2	C1	H6	114.775
C2	O5	H7	104.320	O3	C1	H6	125.377
O4	C2	O5	125.887

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

using model chemistry: PBEPBE/3-21G

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	0.152
2	C	0.545
3	O	-0.373
4	O	-0.416
5	O	-0.503
6	H	0.232
7	H	0.363

	x	y	z	Total
	-0.745	-2.063	0.000	2.193
CHELPG
AIM
ESP

	x	y	z
x	4.496	-0.719	0.000
y	-0.719	5.062	0.000
z	0.000	0.000	1.524

<r²>	101.116
(<r²>)^1/2	10.056