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	hartrees
Energy at 0K	-301.299897
Energy at 298.15K	-301.303174
HF Energy	-301.299897
Nuclear repulsion energy	162.245448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3230	73.62
2	A'	3101	2945	35.26
3	A'	1854	1761	115.19
4	A'	1734	1647	44.90
5	A'	1371	1301	73.41
6	A'	1348	1280	309.46
7	A'	1197	1137	0.47
8	A'	864	820	48.64
9	A'	689	655	11.42
10	A'	498	473	3.26
11	A'	288	274	42.57
12	A"	1064	1011	7.55
13	A"	743	706	133.95
14	A"	609	578	24.27
15	A"	236	224	19.74

Atom	x (Å)	y (Å)
C1	-0.778	-0.719
C2	0.000	0.589
O3	-0.175	-1.791
O4	-0.527	1.686
O5	1.336	0.357
H6	-1.866	-0.604
H7	1.464	-0.636

	C1	C2	O3	O4	O5	H6	H7
C1		1.5219	1.2300	2.4174	2.3719	1.0938	2.2433
C2	1.5219		2.3862	1.2165	1.3557	2.2150	1.9090
O3	1.2300	2.3862		3.4941	2.6259	2.0656	2.0042
O4	2.4174	1.2165	3.4941		2.2879	2.6527	3.0586
O5	2.3719	1.3557	2.6259	2.2879		3.3429	1.0019
H6	1.0938	2.2150	2.0656	2.6527	3.3429		3.3297
H7	2.2433	1.9090	2.0042	3.0586	1.0019	3.3297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.578	C1	C2	O5	110.897
C2	C1	O3	119.881	C2	C1	H6	114.749
C2	O5	H7	107.188	O3	C1	H6	125.370
O4	C2	O5	125.525

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

using model chemistry: mPW1PW91/3-21G*

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	0.174
2	C	0.625
3	O	-0.418
4	O	-0.459
5	O	-0.574
6	H	0.255
7	H	0.395

	x	y	z	Total
	-0.736	-2.167	0.000	2.289
CHELPG
AIM
ESP

	x	y	z
x	4.125	-0.822	0.000
y	-0.822	4.776	0.000
z	0.000	0.000	1.481

<r²>	99.608
(<r²>)^1/2	9.980