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	hartrees
Energy at 0K	-378.490128
Energy at 298.15K	-378.494230
HF Energy	-378.490128
Nuclear repulsion energy	233.975388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3635	3517	0.00
2	A_g	1823	1764	0.00
3	A_g	1429	1382	0.00
4	A_g	1218	1179	0.00
5	A_g	821	794	0.00
6	A_g	560	542	0.00
7	A_g	403	390	0.00
8	A_u	710	687	180.05
9	A_u	466	451	51.86
10	A_u	123	119	6.75
11	B_g	839	812	0.00
12	B_g	706	683	0.00
13	B_u	3638	3520	253.36
14	B_u	1848	1788	496.15
15	B_u	1329	1286	796.78
16	B_u	1202	1163	21.09
17	B_u	674	652	21.76
18	B_u	258	250	52.72

Atom	x (Å)	y (Å)
C1	-0.054	0.771
C2	0.054	-0.771
O3	1.121	1.380
O4	-1.121	-1.380
O5	-1.121	1.323
O6	1.121	-1.323
H7	1.810	0.691
H8	-1.810	-0.691

	C1	C2	O3	O4	O5	O6	H7	H8
C1		1.5452	1.3242	2.4011	1.2017	2.4014	1.8664	2.2847
C2	1.5452		2.4011	1.3242	2.4014	1.2017	2.2847	1.8664
O3	1.3242	2.4011		3.5566	2.2433	2.7036	0.9749	3.5894
O4	2.4011	1.3242	3.5566		2.7036	2.2433	3.5894	0.9749
O5	1.2017	2.4014	2.2433	2.7036		3.4691	2.9992	2.1287
O6	2.4014	1.2017	2.7036	2.2433	3.4691		2.1287	2.9992
H7	1.8664	2.2847	0.9749	3.5894	2.9992	2.1287		3.8754
H8	2.2847	1.8664	3.5894	0.9749	2.1287	2.9992	3.8754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	113.385	C1	C2	O6	121.408
C1	O3	H7	107.574	C2	C1	O3	113.385
C2	C1	O5	121.408	C2	O4	H8	107.574
O3	C1	O5	125.207	O4	C2	O6	125.207

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.613
2	C	0.613
3	O	-0.305
4	O	-0.305
5	O	-0.540
6	O	-0.540
7	H	0.232
8	H	0.232

	x	y	z
x	7.463	-0.253	0.000
y	-0.253	6.273	0.000
z	0.000	0.000	3.890

<r²>	135.369
(<r²>)^1/2	11.635

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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