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	hartrees
Energy at 0K	-301.214138
Energy at 298.15K	-301.217300
HF Energy	-301.214138
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3143	50.30
2	A'	2979	2928	60.33
3	A'	1749	1720	86.12
4	A'	1632	1604	33.08
5	A'	1336	1313	109.41
6	A'	1316	1294	217.30
7	A'	1108	1089	10.03
8	A'	811	797	47.24
9	A'	663	651	8.94
10	A'	470	462	2.88
11	A'	278	273	39.06
12	A"	1021	1003	5.57
13	A"	743	730	114.15
14	A"	576	566	17.94
15	A"	225	221	17.05

Atom	x (Å)	y (Å)
C1	-0.785	-0.724
C2	0.000	0.597
O3	-0.187	-1.814
O4	-0.528	1.707
O5	1.357	0.358
H6	-1.880	-0.596
H7	1.456	-0.652

	C1	C2	O3	O4	O5	H6	H7
C1		1.5365	1.2430	2.4442	2.3996	1.1025	2.2423
C2	1.5365		2.4184	1.2290	1.3778	2.2265	1.9187
O3	1.2430	2.4184		3.5373	2.6654	2.0850	2.0131
O4	2.4442	1.2290	3.5373		2.3177	2.6703	3.0825
O5	2.3996	1.3778	2.6654	2.3177		3.3745	1.0152
H6	1.1025	2.2265	2.0850	2.6703	3.3745		3.3366
H7	2.2423	1.9187	2.0131	3.0825	1.0152	3.3366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.861	C1	C2	O5	111.172
C2	C1	O3	122.093	C2	C1	H6	112.327
C2	O5	H7	110.281	O3	C1	H6	125.580
O4	C2	O5	125.967

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

using model chemistry: B97D3/3-21G

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	0.177
2	C	0.582
3	O	-0.398
4	O	-0.437
5	O	-0.526
6	H	0.229
7	H	0.373

	x	y	z	Total
	-0.645	-2.038	0.000	2.137
CHELPG
AIM
ESP

	x	y	z
x	4.454	-0.729	0.000
y	-0.729	5.025	0.000
z	0.000	0.000	1.516

<r²>	101.493
(<r²>)^1/2	10.074