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	hartrees
Energy at 0K	-303.010130
Energy at 298.15K	-303.013274
HF Energy	-303.010130
Nuclear repulsion energy	163.383860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3541	112.15
2	A'	3068	2921	31.96
3	A'	1891	1800	229.92
4	A'	1840	1751	127.28
5	A'	1399	1332	325.25
6	A'	1355	1289	21.12
7	A'	1228	1169	21.56
8	A'	903	860	48.62
9	A'	689	655	14.95
10	A'	505	481	6.29
11	A'	281	268	36.32
12	A"	1013	964	4.19
13	A"	693	659	93.47
14	A"	575	547	37.88
15	A"	168	160	31.05

Atom	x (Å)	y (Å)
C1	-0.747	-0.756
C2	0.000	0.580
O3	-0.137	-1.798
O4	-0.586	1.629
O5	1.323	0.449
H6	-1.846	-0.686
H7	1.531	-0.502

	C1	C2	O3	O4	O5	H6	H7
C1		1.5299	1.2073	2.3907	2.3948	1.1014	2.2914
C2	1.5299		2.3816	1.2025	1.3293	2.2380	1.8741
O3	1.2073	2.3816		3.4568	2.6801	2.0386	2.1125
O4	2.3907	1.2025	3.4568		2.2443	2.6359	3.0039
O5	2.3948	1.3293	2.6801	2.2443		3.3660	0.9736
H6	1.1014	2.2380	2.0386	2.6359	3.3660		3.3815
H7	2.2914	1.8741	2.1125	3.0039	0.9736	3.3815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.618	C1	C2	O5	113.588
C2	C1	O3	120.479	C2	C1	H6	115.575
C2	O5	H7	107.946	O3	C1	H6	123.946
O4	C2	O5	124.794

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

using model chemistry: mPW1PW91/6-31+G**

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	0.260
2	C	0.360
3	O	-0.358
4	O	-0.405
5	O	-0.420
6	H	0.187
7	H	0.376

	x	y	z	Total
	-0.352	-2.029	0.000	2.060
CHELPG
AIM
ESP

	x	y	z
x	5.322	-0.765	0.000
y	-0.765	6.154	0.000
z	0.000	0.000	2.867

<r²>	99.437
(<r²>)^1/2	9.972