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	hartrees
Energy at 0K	-301.288915
Energy at 298.15K	-301.292206
HF Energy	-301.288915
Nuclear repulsion energy	162.159022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3304	74.69
2	A'	3112	2950	33.45
3	A'	1874	1776	122.16
4	A'	1756	1664	50.12
5	A'	1380	1308	93.29
6	A'	1360	1289	302.93
7	A'	1213	1150	1.40
8	A'	863	818	48.98
9	A'	696	660	12.74
10	A'	505	479	3.06
11	A'	301	286	39.99
12	A"	1062	1007	7.97
13	A"	726	688	138.26
14	A"	608	576	28.84
15	A"	232	220	21.54

Atom	x (Å)	y (Å)
C1	-0.759	-0.739
C2	0.000	0.593
O3	-0.165	-1.806
O4	-0.561	1.668
O5	1.332	0.395
H6	-1.848	-0.612
H7	1.555	-0.568

	C1	C2	O3	O4	O5	H6	H7
C1		1.5339	1.2213	2.4155	2.3788	1.0967	2.3201
C2	1.5339		2.4054	1.2120	1.3462	2.2068	1.9404
O3	1.2213	2.4054		3.4967	2.6620	2.0643	2.1191
O4	2.4155	1.2120	3.4967		2.2804	2.6184	3.0778
O5	2.3788	1.3462	2.6620	2.2804		3.3357	0.9886
H6	1.0967	2.2068	2.0643	2.6184	3.3357		3.4033
H7	2.3201	1.9404	2.1191	3.0778	0.9886	3.4033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.774	C1	C2	O5	111.204
C2	C1	O3	121.212	C2	C1	H6	112.990
C2	O5	H7	111.501	O3	C1	H6	125.798
O4	C2	O5	126.021

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

using model chemistry: wB97X-D/3-21G*

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	0.176
2	C	0.628
3	O	-0.418
4	O	-0.459
5	O	-0.579
6	H	0.254
7	H	0.399

	x	y	z	Total
	-0.681	-2.197	0.000	2.300
CHELPG
AIM
ESP

	x	y	z
x	4.068	-0.850	0.000
y	-0.850	4.686	0.000
z	0.000	0.000	1.468

<r²>	99.837
(<r²>)^1/2	9.992