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	hartrees
Energy at 0K	-358.435963
Energy at 298.15K	-358.441081
Nuclear repulsion energy	232.710390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3637	90.05
2	A'	3764	3607	84.91
3	A'	3617	3466	59.44
4	A'	1836	1759	17.04
5	A'	1819	1744	644.52
6	A'	1601	1535	108.85
7	A'	1441	1381	23.05
8	A'	1330	1275	59.03
9	A'	1206	1156	273.55
10	A'	1096	1050	2.06
11	A'	789	756	7.66
12	A'	611	585	73.48
13	A'	530	508	0.13
14	A'	413	396	3.68
15	A'	267	256	16.55
16	A"	844	808	5.32
17	A"	681	652	122.66
18	A"	640	613	14.21
19	A"	445	427	18.85
20	A"	367	352	176.56
21	A"	70	67	5.91

Atom	x (Å)	y (Å)
C1	0.000	0.752
C2	-0.056	-0.786
O3	-1.098	-1.405
O4	1.038	1.373
O5	-1.211	1.300
N6	1.186	-1.313
H7	1.297	-2.313
H8	1.988	-0.701
H9	-1.086	2.260

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5388	2.4209	1.2093	1.3286	2.3813	3.3285	2.4626	1.8581
C2	1.5388		1.2128	2.4200	2.3837	1.3491	2.0406	2.0455	3.2150
O3	2.4209	1.2128		3.5046	2.7072	2.2863	2.5618	3.1655	3.6651
O4	1.2093	2.4200	3.5046		2.2494	2.6902	3.6956	2.2820	2.3012
O5	1.3286	2.3837	2.7072	2.2494		3.5452	4.3979	3.7728	0.9682
N6	2.3813	1.3491	2.2863	2.6902	3.5452		1.0066	1.0083	4.2339
H7	3.3285	2.0406	2.5618	3.6956	4.3979	1.0066		1.7536	5.1568
H8	2.4626	2.0455	3.1655	2.2820	3.7728	1.0083	1.7536		4.2683
H9	1.8581	3.2150	3.6651	2.3012	0.9682	4.2339	5.1568	4.2683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.801	C1	C2	N6	110.921
C1	O5	H9	106.946	C2	C1	O4	122.985
C2	C1	O5	112.258	C2	N6	H7	119.333
C2	N6	H8	119.675	O3	C2	N6	126.278
O4	C1	O5	124.757	H7	N6	H8	120.992

All results from a given calculation for C₂H₃NO₃ (Oxamic acid)

using model chemistry: mPW1PW91/aug-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	0.789
2	C	0.670
3	O	-0.563
4	O	-0.571
5	O	-0.451
6	N	-0.075
7	H	-0.008
8	H	0.003
9	H	0.206

	x	y	z
x	7.957	-0.097	0.000
y	-0.097	7.346	0.000
z	0.000	0.000	4.308

<r²>	141.652
(<r²>)^1/2	11.902

All results from a given calculation for C2H3NO3 (Oxamic acid)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₃NO₃ (Oxamic acid)