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	hartrees
Energy at 0K	-303.039922
Energy at 298.15K	-303.043096
HF Energy	-303.039922
Nuclear repulsion energy	163.648358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3541	105.34
2	A'	3007	2896	48.36
3	A'	1880	1811	205.00
4	A'	1819	1752	112.45
5	A'	1391	1339	349.43
6	A'	1343	1293	14.58
7	A'	1221	1176	5.20
8	A'	890	857	46.51
9	A'	693	667	16.22
10	A'	502	484	5.54
11	A'	284	274	36.69
12	A"	1013	976	2.79
13	A"	701	675	84.87
14	A"	578	557	33.43
15	A"	177	170	25.71

Atom	x (Å)	y (Å)
C1	-0.746	-0.754
C2	0.000	0.584
O3	-0.142	-1.794
O4	-0.577	1.633
O5	1.323	0.438
H6	-1.847	-0.677
H7	1.499	-0.519

	C1	C2	O3	O4	O5	H6	H7
C1		1.5322	1.2029	2.3931	2.3876	1.1039	2.2570
C2	1.5322		2.3829	1.1972	1.3309	2.2372	1.8613
O3	1.2029	2.3829		3.4550	2.6700	2.0383	2.0780
O4	2.3931	1.1972	3.4550		2.2448	2.6367	2.9905
O5	2.3876	1.3309	2.6700	2.2448		3.3606	0.9733
H6	1.1039	2.2372	2.0383	2.6367	3.3606		3.3498
H7	2.2570	1.8613	2.0780	2.9905	0.9733	3.3498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.031	C1	C2	O5	112.819
C2	C1	O3	120.730	C2	C1	H6	115.168
C2	O5	H7	106.732	O3	C1	H6	124.102
O4	C2	O5	125.150

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

using model chemistry: B3PW91/6-311G**

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	0.143
2	C	0.314
3	O	-0.273
4	O	-0.301
5	O	-0.279
6	H	0.131
7	H	0.265

	x	y	z	Total
	-0.326	-1.928	0.000	1.956
CHELPG
AIM
ESP

	x	y	z
x	4.812	-0.710	0.000
y	-0.710	5.336	0.000
z	0.000	0.000	2.309

<r²>	98.815
(<r²>)^1/2	9.941