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State	Conformation	minimum conformation	conformer description	state description
1	1	no	H out	¹A^'
1	2	yes	H in	¹A^'

	hartrees
Energy at 0K	-357.519504
Energy at 298.15K	-357.524452
HF Energy	-356.555829
Nuclear repulsion energy	232.344317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3632	79.07
2	A'	3861	3620	81.42
3	A'	3716	3484	79.71
4	A'	1909	1790	7.82
5	A'	1887	1770	566.45
6	A'	1669	1565	119.96
7	A'	1495	1402	17.46
8	A'	1368	1283	73.24
9	A'	1237	1160	315.60
10	A'	1134	1064	3.73
11	A'	809	759	7.57
12	A'	622	583	80.27
13	A'	545	511	0.16
14	A'	428	401	3.87
15	A'	280	262	13.87
16	A"	817	766	6.47
17	A"	678	636	158.55
18	A"	628	589	12.58
19	A"	434	407	2.67
20	A"	259	242	277.37
21	A"	45	42	0.04

Atom	x (Å)	y (Å)
C1	0.000	0.752
C2	-0.052	-0.785
O3	-1.098	-1.403
O4	1.038	1.378
O5	-1.218	1.298
N6	1.192	-1.316
H7	1.293	-2.314
H8	1.998	-0.718
H9	-1.092	2.257

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5376	2.4183	1.2117	1.3350	2.3869	3.3274	2.4802	1.8588
C2	1.5376		1.2150	2.4216	2.3867	1.3529	2.0367	2.0508	3.2141
O3	2.4183	1.2150		3.5060	2.7028	2.2922	2.5595	3.1708	3.6591
O4	1.2117	2.4216	3.5060		2.2574	2.6981	3.7004	2.3052	2.3033
O5	1.3350	2.3867	2.7028	2.2574		3.5554	4.3990	3.7954	0.9673
N6	2.3869	1.3529	2.2922	2.6981	3.5554		1.0030	1.0031	4.2400
H7	3.3274	2.0367	2.5595	3.7004	4.3990	1.0030		1.7443	5.1552
H8	2.4802	2.0508	3.1708	2.3052	3.7954	1.0031	1.7443		4.2885
H9	1.8588	3.2141	3.6591	2.3033	0.9673	4.2400	5.1552	4.2885

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

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.499	C1	C2	N6	111.172
C1	O5	H9	106.589	C2	C1	O4	123.038
C2	C1	O5	112.183	C2	N6	H7	118.902
C2	N6	H8	120.300	O3	C2	N6	126.328
O4	C1	O5	124.779	H7	N6	H8	120.798

	hartrees
Energy at 0K	-357.524665
Energy at 298.15K	-357.529923
Nuclear repulsion energy	233.673354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3609	92.13
2	A'	3776	3541	129.78
3	A'	3705	3474	88.92
4	A'	1939	1818	179.49
5	A'	1875	1758	366.15
6	A'	1672	1568	78.41
7	A'	1509	1415	161.20
8	A'	1389	1302	445.11
9	A'	1260	1182	7.44
10	A'	1139	1068	3.00
11	A'	833	781	11.06
12	A'	640	600	16.88
13	A'	561	526	2.49
14	A'	420	394	6.39
15	A'	286	268	39.46
16	A"	799	749	1.67
17	A"	722	677	127.16
18	A"	661	619	7.80
19	A"	459	430	89.00
20	A"	351	329	215.39
21	A"	107	101	2.56

Atom	x (Å)	y (Å)
C1	0.007	-0.791
C2	0.000	0.748
O3	-1.070	1.344
O4	1.023	-1.443
O5	-1.224	-1.299
N6	1.228	1.288
H7	1.334	2.285
H8	2.030	0.683
H9	-1.831	-0.539

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5387	2.3913	1.2069	1.3317	2.4104	3.3504	2.5031	1.8552
C2	1.5387		1.2251	2.4174	2.3845	1.3411	2.0358	2.0309	2.2376
O3	2.3913	1.2251		3.4851	2.6471	2.2985	2.5820	3.1697	2.0305
O4	1.2069	2.4174	3.4851		2.2515	2.7379	3.7411	2.3524	2.9936
O5	1.3317	2.3845	2.6471	2.2515		3.5636	4.4034	3.8100	0.9726
N6	2.4104	1.3411	2.2985	2.7379	3.5636		1.0036	1.0044	3.5623
H7	3.3504	2.0358	2.5820	3.7411	4.4034	1.0036		1.7468	4.2418
H8	2.5031	2.0309	3.1697	2.3524	3.8100	1.0044	1.7468		4.0496
H9	1.8552	2.2376	2.0305	2.9936	0.9726	3.5623	4.2418	4.0496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.387	C1	C2	N6	113.474
C1	O5	H9	106.199	C2	C1	O4	122.944
C2	C1	O5	112.148	C2	N6	H7	119.822
C2	N6	H8	119.275	O3	C2	N6	127.139
O4	C1	O5	124.908	H7	N6	H8	120.903

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

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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