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	hartrees
Energy at 0K	-303.044587
Energy at 298.15K	-303.047668
HF Energy	-303.044587
Nuclear repulsion energy	161.259177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3403	81.20
2	A'	2880	2885	66.98
3	A'	1771	1774	153.13
4	A'	1707	1710	72.13
5	A'	1340	1342	317.64
6	A'	1287	1289	2.70
7	A'	1159	1161	0.32
8	A'	839	841	42.53
9	A'	662	663	11.08
10	A'	476	476	4.11
11	A'	274	274	33.11
12	A"	970	971	1.20
13	A"	712	713	71.30
14	A"	554	555	16.74
15	A"	180	180	18.81

Atom	x (Å)	y (Å)
C1	-0.763	-0.752
C2	0.000	0.591
O3	-0.159	-1.817
O4	-0.564	1.670
O5	1.346	0.421
H6	-1.882	-0.664
H7	1.479	-0.564

	C1	C2	O3	O4	O5	H6	H7
C1		1.5450	1.2240	2.4309	2.4134	1.1223	2.2495
C2	1.5450		2.4139	1.2178	1.3568	2.2618	1.8769
O3	1.2240	2.4139		3.5112	2.6978	2.0727	2.0625
O4	2.4309	1.2178	3.5112		2.2825	2.6804	3.0281
O5	2.4134	1.3568	2.6978	2.2825		3.4052	0.9946
H6	1.1223	2.2618	2.0727	2.6804	3.4052		3.3619
H7	2.2495	1.8769	2.0625	3.0281	0.9946	3.3619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.814	C1	C2	O5	112.386
C2	C1	O3	120.884	C2	C1	H6	115.064
C2	O5	H7	104.870	O3	C1	H6	124.052
O4	C2	O5	124.801

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

using model chemistry: BLYP/cc-pVDZ

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	0.159
2	C	0.082
3	O	-0.143
4	O	-0.159
5	O	-0.098
6	H	0.013
7	H	0.147

	x	y	z	Total
	-0.249	-1.803	0.000	1.820
CHELPG
AIM
ESP

	x	y	z
x	5.137	-0.599	0.000
y	-0.599	5.491	0.000
z	0.000	0.000	2.177

<r²>	100.877
(<r²>)^1/2	10.044