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	hartrees
Energy at 0K	-302.837366
Energy at 298.15K	-302.840500
HF Energy	-302.837366
Nuclear repulsion energy	161.405141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3402	68.82
2	A'	3112	2980	29.57
3	A'	1795	1720	133.58
4	A'	1720	1647	72.30
5	A'	1365	1307	11.49
6	A'	1313	1258	313.16
7	A'	1205	1154	35.53
8	A'	880	842	60.44
9	A'	675	646	12.10
10	A'	508	487	5.34
11	A'	284	272	38.54
12	A"	1003	961	5.84
13	A"	678	649	144.70
14	A"	563	540	40.81
15	A"	185	177	29.88

Atom	x (Å)	y (Å)
C1	-0.773	-0.730
C2	0.000	0.573
O3	-0.175	-1.810
O4	-0.559	1.663
O5	1.349	0.413
H6	-1.865	-0.638
H7	1.587	-0.543

	C1	C2	O3	O4	O5	H6	H7
C1		1.5148	1.2348	2.4030	2.4097	1.0957	2.3671
C2	1.5148		2.3895	1.2258	1.3581	2.2233	1.9401
O3	1.2348	2.3895		3.4950	2.6950	2.0567	2.1700
O4	2.4030	1.2258	3.4950		2.2814	2.6458	3.0784
O5	2.4097	1.3581	2.6950	2.2814		3.3807	0.9854
H6	1.0957	2.2233	2.0567	2.6458	3.3807		3.4528
H7	2.3671	1.9401	2.1700	3.0784	0.9854	3.4528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.168	C1	C2	O5	113.910
C2	C1	O3	120.354	C2	C1	H6	115.856
C2	O5	H7	110.759	O3	C1	H6	123.790
O4	C2	O5	123.922

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

using model chemistry: B3PW91/6-31G

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	0.171
2	C	0.497
3	O	-0.372
4	O	-0.372
5	O	-0.553
6	H	0.209
7	H	0.419

	x	y	z	Total
	-0.549	-2.193	0.000	2.261
CHELPG
AIM
ESP

	x	y	z
x	4.539	-0.963	0.000
y	-0.963	5.339	0.000
z	0.000	0.000	1.789

<r²>	101.059
(<r²>)^1/2	10.053