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	hartrees
Energy at 0K	-303.075079
Energy at 298.15K	-303.078227
HF Energy	-303.075079
Nuclear repulsion energy	162.867730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3509	88.49
2	A'	3025	2907	44.33
3	A'	1876	1802	175.34
4	A'	1811	1740	91.51
5	A'	1393	1338	350.87
6	A'	1353	1300	17.90
7	A'	1225	1177	7.83
8	A'	888	853	45.92
9	A'	687	660	14.98
10	A'	500	480	5.04
11	A'	288	277	35.49
12	A"	1000	961	2.07
13	A"	699	672	88.28
14	A"	566	544	32.27
15	A"	178	171	24.99

Atom	x (Å)	y (Å)
C1	-0.751	-0.753
C2	0.000	0.584
O3	-0.144	-1.802
O4	-0.579	1.642
O5	1.330	0.436
H6	-1.852	-0.676
H7	1.509	-0.525

	C1	C2	O3	O4	O5	H6	H7
C1		1.5335	1.2121	2.4009	2.3967	1.1038	2.2721
C2	1.5335		2.3903	1.2058	1.3377	2.2403	1.8727
O3	1.2121	2.3903		3.4711	2.6800	2.0460	2.0894
O4	2.4009	1.2058	3.4711		2.2571	2.6447	3.0089
O5	2.3967	1.3377	2.6800	2.2571		3.3708	0.9777
H6	1.1038	2.2403	2.0460	2.6447	3.3708		3.3651
H7	2.2721	1.8727	2.0894	3.0089	0.9777	3.3651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.977	C1	C2	O5	113.003
C2	C1	O3	120.603	C2	C1	H6	115.343
C2	O5	H7	106.930	O3	C1	H6	124.054
O4	C2	O5	125.020

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

using model chemistry: B3LYP/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	0.246
2	C	0.548
3	O	-0.379
4	O	-0.418
5	O	-0.469
6	H	0.130
7	H	0.342

	x	y	z	Total
	-0.307	-1.930	0.000	1.954
CHELPG
AIM
ESP

	x	y	z
x	4.706	-0.707	0.000
y	-0.707	5.255	0.000
z	0.000	0.000	2.110

<r²>	99.339
(<r²>)^1/2	9.967