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	hartrees
Energy at 0K	-378.102848
Energy at 298.15K	-378.106857
HF Energy	-378.102848
Nuclear repulsion energy	232.687274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3463	3424	0.00
2	A_g	1755	1736	0.00
3	A_g	1385	1369	0.00
4	A_g	1178	1165	0.00
5	A_g	795	787	0.00
6	A_g	545	539	0.00
7	A_g	384	380	0.00
8	A_u	727	719	158.43
9	A_u	442	437	41.47
10	A_u	127	125	5.83
11	B_g	805	796	0.00
12	B_g	724	715	0.00
13	B_u	3466	3427	233.41
14	B_u	1791	1771	419.96
15	B_u	1295	1280	730.07
16	B_u	1168	1155	17.84
17	B_u	646	638	19.66
18	B_u	244	241	55.45

Atom	x (Å)	y (Å)
C1	-0.055	0.771
C2	0.055	-0.771
O3	1.132	1.378
O4	-1.132	-1.378
O5	-1.132	1.332
O6	1.132	-1.332
H7	1.801	0.651
H8	-1.801	-0.651

	C1	C2	O3	O4	O5	O6	H7	H8
C1		1.5465	1.3335	2.4036	1.2140	2.4155	1.8604	2.2514
C2	1.5465		2.4036	1.3335	2.4155	1.2140	2.2514	1.8604
O3	1.3335	2.4036		3.5664	2.2649	2.7097	0.9878	3.5662
O4	2.4036	1.3335	3.5664		2.7097	2.2649	3.5662	0.9878
O5	1.2140	2.4155	2.2649	2.7097		3.4965	3.0113	2.0925
O6	2.4155	1.2140	2.7097	2.2649	3.4965		2.0925	3.0113
H7	1.8604	2.2514	0.9878	3.5662	3.0113	2.0925		3.8299
H8	2.2514	1.8604	3.5662	0.9878	2.0925	3.0113	3.8299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	112.933	C1	C2	O6	121.627
C1	O3	H7	105.566	C2	C1	O3	112.933
C2	C1	O5	121.627	C2	O4	H8	105.566
O3	C1	O5	125.439	O4	C2	O6	125.439

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.524
2	C	0.524
3	O	-0.263
4	O	-0.263
5	O	-0.496
6	O	-0.496
7	H	0.235
8	H	0.235

	x	y	z
x	7.856	-0.187	0.000
y	-0.187	6.696	0.000
z	0.000	0.000	4.035

<r²>	136.230
(<r²>)^1/2	11.672

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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