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	hartrees
Energy at 0K	-302.992407
Energy at 298.15K	-302.995524
HF Energy	-302.992407
Nuclear repulsion energy	163.192738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3578	115.23
2	A'	3065	2919	31.37
3	A'	1903	1813	230.71
4	A'	1852	1764	149.95
5	A'	1402	1335	329.35
6	A'	1355	1291	17.39
7	A'	1228	1169	24.81
8	A'	900	857	49.86
9	A'	689	656	16.06
10	A'	506	482	6.74
11	A'	277	264	36.53
12	A"	1003	955	4.16
13	A"	683	650	94.40
14	A"	570	543	42.25
15	A"	160	153	31.96

Atom	x (Å)	y (Å)
C1	-0.741	-0.767
C2	0.000	0.583
O3	-0.137	-1.810
O4	-0.595	1.625
O5	1.324	0.469
H6	-1.842	-0.693
H7	1.564	-0.471

	C1	C2	O3	O4	O5	H6	H7
C1		1.5405	1.2051	2.3971	2.4068	1.1033	2.3245
C2	1.5405		2.3971	1.2004	1.3284	2.2408	1.8859
O3	1.2051	2.3971		3.4658	2.7071	2.0385	2.1653
O4	2.3971	1.2004	3.4658		2.2404	2.6320	3.0095
O5	2.4068	1.3284	2.7071	2.2404		3.3722	0.9701
H6	1.1033	2.2408	2.0385	2.6320	3.3722		3.4135
H7	2.3245	1.8859	2.1653	3.0095	0.9701	3.4135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.495	C1	C2	O5	113.847
C2	C1	O3	121.144	C2	C1	H6	114.887
C2	O5	H7	109.277	O3	C1	H6	123.969
O4	C2	O5	124.658

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

using model chemistry: wB97X-D/6-31+G**

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	0.276
2	C	0.385
3	O	-0.373
4	O	-0.415
5	O	-0.435
6	H	0.184
7	H	0.378

	x	y	z	Total
	-0.343	-2.054	0.000	2.082
CHELPG
AIM
ESP

	x	y	z
x	5.296	-0.796	0.000
y	-0.796	6.109	0.000
z	0.000	0.000	2.876

<r²>	99.746
(<r²>)^1/2	9.987