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	hartrees
Energy at 0K	-302.894964
Energy at 298.15K	-302.898022
HF Energy	-302.894964
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3401	72.03
2	A'	2954	2896	67.28
3	A'	1813	1778	156.85
4	A'	1748	1713	72.71
5	A'	1369	1342	343.89
6	A'	1332	1306	9.04
7	A'	1187	1164	0.10
8	A'	855	838	45.95
9	A'	669	656	12.88
10	A'	481	472	4.56
11	A'	285	279	33.23
12	A"	967	948	1.93
13	A"	711	697	87.55
14	A"	542	532	24.54
15	A"	166	163	23.08

Atom	x (Å)	y (Å)
C1	-0.755	-0.754
C2	0.000	0.589
O3	-0.152	-1.814
O4	-0.576	1.656
O5	1.339	0.434
H6	-1.862	-0.673
H7	1.500	-0.540

	C1	C2	O3	O4	O5	H6	H7
C1		1.5406	1.2194	2.4172	2.4079	1.1100	2.2646
C2	1.5406		2.4078	1.2132	1.3484	2.2487	1.8770
O3	1.2194	2.4078		3.4964	2.6979	2.0561	2.0859
O4	2.4172	1.2132	3.4964		2.2725	2.6600	3.0222
O5	2.4079	1.3484	2.6979	2.2725		3.3870	0.9871
H6	1.1100	2.2487	2.0561	2.6600	3.3870		3.3640
H7	2.2646	1.8770	2.0859	3.0222	0.9871	3.3640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.144	C1	C2	O5	112.937
C2	C1	O3	122.038	C2	C1	H6	114.129
C2	O5	H7	107.573	O3	C1	H6	123.833
O4	C2	O5	124.919

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

using model chemistry: B97D3/6-31G*

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	0.171
2	C	0.535
3	O	-0.357
4	O	-0.406
5	O	-0.535
6	H	0.168
7	H	0.423

	x	y	z	Total
	-0.280	-1.873	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	4.920	-0.650	0.000
y	-0.650	5.458	0.000
z	0.000	0.000	2.129

<r²>	100.288
(<r²>)^1/2	10.014