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	hartrees
Energy at 0K	-303.017406
Energy at 298.15K	-303.020441
HF Energy	-303.017406
Nuclear repulsion energy	161.117411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3361	64.69
2	A'	2927	2903	61.39
3	A'	1780	1765	146.57
4	A'	1716	1702	61.72
5	A'	1351	1340	333.83
6	A'	1320	1309	6.60
7	A'	1164	1155	0.67
8	A'	840	834	45.06
9	A'	661	655	11.77
10	A'	475	471	4.27
11	A'	280	278	32.62
12	A"	956	949	1.47
13	A"	710	704	83.63
14	A"	536	532	22.35
15	A"	172	171	21.44

Atom	x (Å)	y (Å)
C1	-0.746	-0.769
C2	0.000	0.594
O3	-0.150	-1.833
O4	-0.592	1.655
O5	1.340	0.459
H6	-1.856	-0.681
H7	1.546	-0.504

	C1	C2	O3	O4	O5	H6	H7
C1		1.5537	1.2194	2.4287	2.4200	1.1144	2.3069
C2	1.5537		2.4315	1.2149	1.3465	2.2517	1.8964
O3	1.2194	2.4315		3.5157	2.7331	2.0596	2.1542
O4	2.4287	1.2149	3.5157		2.2722	2.6554	3.0387
O5	2.4200	1.3465	2.7331	2.2722		3.3931	0.9849
H6	1.1144	2.2517	2.0596	2.6554	3.3931		3.4071
H7	2.3069	1.8964	2.1542	3.0387	0.9849	3.4071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.147	C1	C2	O5	112.914
C2	C1	O3	122.060	C2	C1	H6	114.110
C2	O5	H7	107.857	O3	C1	H6	123.830
O4	C2	O5	124.939

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

using model chemistry: BLYP/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	0.185
2	C	0.515
3	O	-0.344
4	O	-0.395
5	O	-0.513
6	H	0.145
7	H	0.405

	x	y	z	Total
	-0.298	-1.866	0.000	1.889
CHELPG
AIM
ESP

	x	y	z
x	4.994	-0.652	0.000
y	-0.652	5.524	0.000
z	0.000	0.000	2.119

<r²>	101.060
(<r²>)^1/2	10.053