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	hartrees
Energy at 0K	-303.045571
Energy at 298.15K	-303.048743
HF Energy	-303.045571
Nuclear repulsion energy	163.491157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3534	106.34
2	A'	3044	2917	35.50
3	A'	1874	1795	223.64
4	A'	1824	1748	119.72
5	A'	1404	1345	318.42
6	A'	1340	1284	16.15
7	A'	1232	1180	13.16
8	A'	902	864	46.05
9	A'	687	659	14.65
10	A'	504	483	6.22
11	A'	277	265	35.75
12	A"	1023	981	3.88
13	A"	705	675	78.38
14	A"	584	560	25.50
15	A"	171	164	28.71

Atom	x (Å)	y (Å)
C1	-0.747	-0.753
C2	0.000	0.580
O3	-0.141	-1.796
O4	-0.580	1.632
O5	1.323	0.443
H6	-1.851	-0.680
H7	1.512	-0.513

	C1	C2	O3	O4	O5	H6	H7
C1		1.5280	1.2059	2.3913	2.3910	1.1070	2.2713
C2	1.5280		2.3800	1.2015	1.3305	2.2391	1.8651
O3	1.2059	2.3800		3.4562	2.6756	2.0422	2.0928
O4	2.3913	1.2015	3.4562		2.2441	2.6385	2.9956
O5	2.3910	1.3305	2.6756	2.2441		3.3674	0.9740
H6	1.1070	2.2391	2.0422	2.6385	3.3674		3.3672
H7	2.2713	1.8651	2.0928	2.9956	0.9740	3.3672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.897	C1	C2	O5	113.360
C2	C1	O3	120.596	C2	C1	H6	115.447
C2	O5	H7	107.046	O3	C1	H6	123.957
O4	C2	O5	124.743

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

using model chemistry: mPW1PW91/aug-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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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	0.612
2	C	0.728
3	O	-0.476
4	O	-0.485
5	O	-0.454
6	H	-0.138
7	H	0.213

	x	y	z	Total
	-0.334	-1.911	0.000	1.940
CHELPG
AIM
ESP

	x	y	z
x	5.679	-0.601	0.000
y	-0.601	6.420	0.000
z	0.000	0.000	3.374

<r²>	99.186
(<r²>)^1/2	9.959