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	hartrees
Energy at 0K	-378.170774
Energy at 298.15K	-378.174811
HF Energy	-377.818216
Nuclear repulsion energy	233.716835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3665	3498	0.00
2	A_g	1820	1737	0.00
3	A_g	1436	1370	0.00
4	A_g	1218	1163	0.00
5	A_g	821	784	0.00
6	A_g	563	537	0.00
7	A_g	405	386	0.00
8	A_u	685	654	213.39
9	A_u	451	431	64.13
10	A_u	115	110	5.97
11	B_g	813	776	0.00
12	B_g	675	644	0.00
13	B_u	3668	3501	267.76
14	B_u	1840	1756	447.20
15	B_u	1331	1271	784.86
16	B_u	1198	1144	21.14
17	B_u	674	643	22.63
18	B_u	258	246	54.95

Atom	x (Å)	y (Å)
C1	-0.053	0.771
C2	0.053	-0.771
O3	1.124	1.381
O4	-1.124	-1.381
O5	-1.124	1.324
O6	1.124	-1.324
H7	1.808	0.686
H8	-1.808	-0.686

	C1	C2	O3	O4	O5	O6	H7	H8
C1		1.5451	1.3258	2.4028	1.2049	2.4028	1.8631	2.2803
C2	1.5451		2.4028	1.3258	2.4028	1.2049	2.2803	1.8631
O3	1.3258	2.4028		3.5602	2.2483	2.7045	0.9747	3.5868
O4	2.4028	1.3258	3.5602		2.7045	2.2483	3.5868	0.9747
O5	1.2049	2.4028	2.2483	2.7045		3.4732	3.0002	2.1232
O6	2.4028	1.2049	2.7045	2.2483	3.4732		2.1232	3.0002
H7	1.8631	2.2803	0.9747	3.5868	3.0002	2.1232		3.8672
H8	2.2803	1.8631	3.5868	0.9747	2.1232	3.0002	3.8672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	113.418	C1	C2	O6	121.303
C1	O3	H7	107.179	C2	C1	O3	113.418
C2	C1	O5	121.303	C2	O4	H8	107.179
O3	C1	O5	125.279	O4	C2	O6	125.279

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

using model chemistry: B2PLYP/TZVP

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	0.221
2	C	0.221
3	O	-0.222
4	O	-0.222
5	O	-0.305
6	O	-0.305
7	H	0.305
8	H	0.305

	x	y	z
x	7.007	-0.350	0.000
y	-0.350	5.290	0.000
z	0.000	0.000	3.049

<r²>	135.801
(<r²>)^1/2	11.653

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

using model chemistry: B2PLYP/TZVP

States and conformations

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