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	hartrees
Energy at 0K	-303.162550
Energy at 298.15K	-303.165713
HF Energy	-303.162550
Nuclear repulsion energy	163.215788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3543	97.73
2	A'	2993	2894	50.59
3	A'	1861	1799	198.29
4	A'	1802	1742	109.00
5	A'	1380	1335	356.11
6	A'	1346	1301	11.60
7	A'	1212	1172	0.90
8	A'	878	849	48.04
9	A'	691	668	16.34
10	A'	500	484	5.57
11	A'	286	277	34.99
12	A"	1012	979	2.42
13	A"	690	667	81.62
14	A"	575	556	37.04
15	A"	177	171	25.50

Atom	x (Å)	y (Å)
C1	-0.748	-0.757
C2	0.000	0.585
O3	-0.147	-1.801
O4	-0.579	1.634
O5	1.329	0.444
H6	-1.848	-0.676
H7	1.517	-0.512

	C1	C2	O3	O4	O5	H6	H7
C1		1.5365	1.2042	2.3971	2.3988	1.1033	2.2786
C2	1.5365		2.3902	1.1983	1.3360	2.2376	1.8723
O3	1.2042	2.3902		3.4617	2.6860	2.0393	2.1051
O4	2.3971	1.1983	3.4617		2.2488	2.6357	3.0001
O5	2.3988	1.3360	2.6860	2.2488		3.3685	0.9740
H6	1.1033	2.2376	2.0393	2.6357	3.3685		3.3697
H7	2.2786	1.8723	2.1051	3.0001	0.9740	3.3697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.956	C1	C2	O5	113.060
C2	C1	O3	120.931	C2	C1	H6	114.919
C2	O5	H7	107.249	O3	C1	H6	124.149
O4	C2	O5	124.984

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

using model chemistry: B3LYP/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	0.140
2	C	0.303
3	O	-0.263
4	O	-0.287
5	O	-0.275
6	H	0.122
7	H	0.260

	x	y	z	Total
	-0.305	-1.912	0.000	1.936
CHELPG
AIM
ESP

	x	y	z
x	4.864	-0.710	0.000
y	-0.710	5.353	0.000
z	0.000	0.000	2.307

<r²>	99.418
(<r²>)^1/2	9.971