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	hartrees
Energy at 0K	-302.873538
Energy at 298.15K	-302.876695
HF Energy	-302.873538
Nuclear repulsion energy	161.794025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3399	75.25
2	A'	3138	2971	26.05
3	A'	1817	1720	138.19
4	A'	1740	1647	78.15
5	A'	1373	1300	13.53
6	A'	1328	1258	306.28
7	A'	1217	1152	46.35
8	A'	891	843	60.42
9	A'	680	644	12.58
10	A'	514	486	5.54
11	A'	287	272	38.94
12	A"	1011	957	6.13
13	A"	677	641	146.41
14	A"	569	538	44.28
15	A"	186	176	30.63

Atom	x (Å)	y (Å)
C1	-0.771	-0.729
C2	0.000	0.571
O3	-0.172	-1.806
O4	-0.560	1.659
O5	1.345	0.413
H6	-1.861	-0.639
H7	1.588	-0.539

	C1	C2	O3	O4	O5	H6	H7
C1		1.5118	1.2320	2.3970	2.4044	1.0934	2.3671
C2	1.5118		2.3831	1.2230	1.3540	2.2198	1.9378
O3	1.2320	2.3831		3.4858	2.6874	2.0525	2.1688
O4	2.3970	1.2230	3.4858		2.2757	2.6404	3.0730
O5	2.4044	1.3540	2.6874	2.2757		3.3737	0.9824
H6	1.0934	2.2198	2.0525	2.6404	3.3737		3.4505
H7	2.3671	1.9378	2.1688	3.0730	0.9824	3.4505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.090	C1	C2	O5	113.952
C2	C1	O3	120.234	C2	C1	H6	115.944
C2	O5	H7	111.073	O3	C1	H6	123.823
O4	C2	O5	123.958

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

using model chemistry: mPW1PW91/6-31G

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	0.174
2	C	0.509
3	O	-0.379
4	O	-0.379
5	O	-0.564
6	H	0.215
7	H	0.423

	x	y	z	Total
	-0.568	-2.210	0.000	2.281
CHELPG
AIM
ESP

	x	y	z
x	4.468	-0.977	0.000
y	-0.977	5.289	0.000
z	0.000	0.000	1.782

<r²>	100.671
(<r²>)^1/2	10.033