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	hartrees
Energy at 0K	-302.892335
Energy at 298.15K	-302.895526
HF Energy	-302.892335
Nuclear repulsion energy	164.064632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3539	105.89
2	A'	3016	2899	42.18
3	A'	1887	1813	213.71
4	A'	1831	1760	107.44
5	A'	1402	1348	335.37
6	A'	1348	1296	14.37
7	A'	1235	1187	11.27
8	A'	901	866	46.68
9	A'	694	667	14.95
10	A'	506	486	5.35
11	A'	283	272	36.72
12	A"	1028	988	3.25
13	A"	708	681	80.42
14	A"	586	563	24.43
15	A"	174	167	26.35

Atom	x (Å)	y (Å)
C1	-0.743	-0.752
C2	0.000	0.582
O3	-0.141	-1.790
O4	-0.578	1.628
O5	1.319	0.439
H6	-1.842	-0.676
H7	1.500	-0.516

	C1	C2	O3	O4	O5	H6	H7
C1		1.5264	1.2000	2.3855	2.3811	1.1019	2.2550
C2	1.5264		2.3759	1.1952	1.3267	2.2309	1.8587
O3	1.2000	2.3759		3.4457	2.6647	2.0331	2.0773
O4	2.3855	1.1952	3.4457		2.2385	2.6286	2.9855
O5	2.3811	1.3267	2.6647	2.2385		3.3523	0.9722
H6	1.1019	2.2309	2.0331	2.6286	3.3523		3.3458
H7	2.2550	1.8587	2.0773	2.9855	0.9722	3.3458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.973	C1	C2	O5	112.950
C2	C1	O3	120.778	C2	C1	H6	115.209
C2	O5	H7	106.888	O3	C1	H6	124.014
O4	C2	O5	125.077

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

using model chemistry: HSEh1PBE/cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.127
2	C	0.231
3	O	-0.232
4	O	-0.254
5	O	-0.192
6	H	0.099
7	H	0.222

	x	y	z	Total
	-0.270	-1.889	0.000	1.908
CHELPG
AIM
ESP

	x	y	z
x	5.149	-0.603	0.000
y	-0.603	5.754	0.000
z	0.000	0.000	2.784

<r²>	98.402
(<r²>)^1/2	9.920