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	hartrees
Energy at 0K	-377.976258
Energy at 298.15K	-377.980326
HF Energy	-377.976258
Nuclear repulsion energy	232.639905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3377	3358	0.00
2	A_g	1781	1771	0.00
3	A_g	1428	1420	0.00
4	A_g	1195	1188	0.00
5	A_g	809	805	0.00
6	A_g	556	553	0.00
7	A_g	383	381	0.00
8	A_u	753	748	155.60
9	A_u	442	439	33.86
10	A_u	143	142	4.67
11	B_g	803	798	0.00
12	B_g	751	747	0.00
13	B_u	3384	3364	261.02
14	B_u	1812	1802	348.35
15	B_u	1329	1321	737.97
16	B_u	1187	1180	8.14
17	B_u	644	640	18.64
18	B_u	247	245	60.65

Atom	x (Å)	y (Å)
C1	-0.054	0.769
C2	0.054	-0.769
O3	1.139	1.366
O4	-1.139	-1.366
O5	-1.139	1.330
O6	1.139	-1.330
H7	1.780	0.602
H8	-1.780	-0.602

	C1	C2	O3	O4	O5	O6	H7	H8
C1		1.5410	1.3346	2.3948	1.2218	2.4140	1.8417	2.2044
C2	1.5410		2.3948	1.3346	2.4140	1.2218	2.2044	1.8417
O3	1.3346	2.3948		3.5578	2.2788	2.6961	0.9971	3.5212
O4	2.3948	1.3346	3.5578		2.6961	2.2788	3.5212	0.9971
O5	1.2218	2.4140	2.2788	2.6961		3.5022	3.0087	2.0358
O6	2.4140	1.2218	2.6961	2.2788	3.5022		2.0358	3.0087
H7	1.8417	2.2044	0.9971	3.5212	3.0087	2.0358		3.7587
H8	2.2044	1.8417	3.5212	0.9971	2.0358	3.0087	3.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	112.583	C1	C2	O6	121.368
C1	O3	H7	103.396	C2	C1	O3	112.583
C2	C1	O5	121.368	C2	O4	H8	103.396
O3	C1	O5	126.049	O4	C2	O6	126.049

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.122
2	C	0.122
3	O	-0.087
4	O	-0.087
5	O	-0.200
6	O	-0.200
7	H	0.165
8	H	0.165

	x	y	z
x	6.526	-0.145	0.000
y	-0.145	4.968	0.000
z	0.000	0.000	2.405

<r²>	135.147
(<r²>)^1/2	11.625

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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