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	hartrees
Energy at 0K	-378.338863
Energy at 298.15K	-378.342991
HF Energy	-378.338863
Nuclear repulsion energy	234.721509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3642	3514	0.00
2	A_g	1843	1778	0.00
3	A_g	1448	1398	0.00
4	A_g	1225	1182	0.00
5	A_g	831	802	0.00
6	A_g	564	545	0.00
7	A_g	402	388	0.00
8	A_u	726	701	176.84
9	A_u	467	451	48.83
10	A_u	127	123	6.55
11	B_g	844	815	0.00
12	B_g	723	698	0.00
13	B_u	3645	3518	261.73
14	B_u	1868	1803	498.79
15	B_u	1339	1292	802.51
16	B_u	1216	1174	4.80
17	B_u	675	651	21.87
18	B_u	254	245	55.88

Atom	x (Å)	y (Å)
C1	-0.053	0.768
C2	0.053	-0.768
O3	1.121	1.370
O4	-1.121	-1.370
O5	-1.121	1.319
O6	1.121	-1.319
H7	1.797	0.668
H8	-1.797	-0.668

	C1	C2	O3	O4	O5	O6	H7	H8
C1		1.5398	1.3192	2.3893	1.2010	2.3948	1.8530	2.2584
C2	1.5398		2.3893	1.3192	2.3948	1.2010	2.2584	1.8530
O3	1.3192	2.3893		3.5394	2.2417	2.6889	0.9748	3.5584
O4	2.3893	1.3192	3.5394		2.6889	2.2417	3.5584	0.9748
O5	1.2010	2.3948	2.2417	2.6889		3.4617	2.9892	2.0988
O6	2.3948	1.2010	2.6889	2.2417	3.4617		2.0988	2.9892
H7	1.8530	2.2584	0.9748	3.5584	2.9892	2.0988		3.8337
H8	2.2584	1.8530	3.5584	0.9748	2.0988	2.9892	3.8337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	113.152	C1	C2	O6	121.302
C1	O3	H7	106.791	C2	C1	O3	113.152
C2	C1	O5	121.302	C2	O4	H8	106.791
O3	C1	O5	125.546	O4	C2	O6	125.546

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

using model chemistry: B3PW91/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	0.633
2	C	0.633
3	O	-0.306
4	O	-0.306
5	O	-0.564
6	O	-0.564
7	H	0.237
8	H	0.237

	x	y	z
x	7.362	-0.251	0.000
y	-0.251	6.180	0.000
z	0.000	0.000	3.831

<r²>	134.229
(<r²>)^1/2	11.586

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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