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	hartrees
Energy at 0K	-302.989092
Energy at 298.15K	-302.992268
HF Energy	-302.989092
Nuclear repulsion energy	163.596024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3456	98.90
2	A'	3074	2915	42.53
3	A'	1917	1818	183.89
4	A'	1850	1754	103.61
5	A'	1430	1356	361.44
6	A'	1365	1295	16.31
7	A'	1250	1185	12.28
8	A'	908	861	44.68
9	A'	694	658	15.85
10	A'	506	480	5.16
11	A'	292	277	36.73
12	A"	1011	958	2.92
13	A"	718	681	96.20
14	A"	574	545	32.12
15	A"	179	170	26.12

Atom	x (Å)	y (Å)
C1	-0.748	-0.749
C2	0.000	0.583
O3	-0.139	-1.792
O4	-0.576	1.638
O5	1.321	0.430
H6	-1.848	-0.679
H7	1.494	-0.532

	C1	C2	O3	O4	O5	H6	H7
C1		1.5285	1.2074	2.3931	2.3820	1.1018	2.2526
C2	1.5285		2.3793	1.2013	1.3299	2.2378	1.8641
O3	1.2074	2.3793		3.4571	2.6590	2.0393	2.0624
O4	2.3931	1.2013	3.4571		2.2487	2.6426	2.9985
O5	2.3820	1.3299	2.6590	2.2487		3.3575	0.9776
H6	1.1018	2.2378	2.0393	2.6426	3.3575		3.3448
H7	2.2526	1.8641	2.0624	2.9985	0.9776	3.3448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.029	C1	C2	O5	112.707
C2	C1	O3	120.383	C2	C1	H6	115.644
C2	O5	H7	106.778	O3	C1	H6	123.973
O4	C2	O5	125.264

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

using model chemistry: mPW1PW91/6-31G*

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	0.167
2	C	0.568
3	O	-0.380
4	O	-0.430
5	O	-0.575
6	H	0.200
7	H	0.451

	x	y	z	Total
	-0.355	-1.981	0.000	2.012
CHELPG
AIM
ESP

	x	y	z
x	4.605	-0.710	0.000
y	-0.710	5.173	0.000
z	0.000	0.000	2.097

<r²>	98.532
(<r²>)^1/2	9.926