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	hartrees
Energy at 0K	-378.040685
Energy at 298.15K	-378.044729
HF Energy	-378.040685
Nuclear repulsion energy	232.635971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3446	3410	0.00
2	A_g	1777	1759	0.00
3	A_g	1414	1399	0.00
4	A_g	1185	1173	0.00
5	A_g	801	793	0.00
6	A_g	552	546	0.00
7	A_g	396	392	0.00
8	A_u	738	730	206.56
9	A_u	440	435	48.19
10	A_u	132	131	5.29
11	B_g	795	787	0.00
12	B_g	726	718	0.00
13	B_u	3447	3411	168.03
14	B_u	1808	1789	365.88
15	B_u	1322	1308	802.98
16	B_u	1174	1161	22.78
17	B_u	650	644	21.94
18	B_u	263	260	56.65

Atom	x (Å)	y (Å)
C1	-0.055	0.772
C2	0.055	-0.772
O3	1.134	1.375
O4	-1.134	-1.375
O5	-1.134	1.332
O6	1.134	-1.332
H7	1.804	0.649
H8	-1.804	-0.649

	C1	C2	O3	O4	O5	O6	H7	H8
C1		1.5486	1.3330	2.4026	1.2148	2.4167	1.8639	2.2539
C2	1.5486		2.4026	1.3330	2.4167	1.2148	2.2539	1.8639
O3	1.3330	2.4026		3.5638	2.2679	2.7064	0.9880	3.5678
O4	2.4026	1.3330	3.5638		2.7064	2.2679	3.5678	0.9880
O5	1.2148	2.4167	2.2679	2.7064		3.4978	3.0164	2.0915
O6	2.4167	1.2148	2.7064	2.2679	3.4978		2.0915	3.0164
H7	1.8639	2.2539	0.9880	3.5678	3.0164	2.0915		3.8354
H8	2.2539	1.8639	3.5678	0.9880	2.0915	3.0164	3.8354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	112.768	C1	C2	O6	121.518
C1	O3	H7	105.888	C2	C1	O3	112.768
C2	C1	O5	121.518	C2	O4	H8	105.888
O3	C1	O5	125.715	O4	C2	O6	125.715

All results from a given calculation for C₂H₂O₄ (Oxalic Acid)

using model chemistry: PBEPBEultrafine/6-311G*

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	0.300
2	C	0.300
3	O	-0.418
4	O	-0.418
5	O	-0.292
6	O	-0.292
7	H	0.410
8	H	0.410

	x	y	z
x	6.692	-0.191	0.000
y	-0.191	5.054	0.000
z	0.000	0.000	2.550

<r²>	135.980
(<r²>)^1/2	11.661

All results from a given calculation for C2H2O4 (Oxalic Acid)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₂H₂O₄ (Oxalic Acid)