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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	-357.040785
Energy at 298.15K	-357.045951
HF Energy	-356.358883
Nuclear repulsion energy	227.481363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3567	68.40
2	A'	3608	3428	81.76
3	A'	3590	3411	63.47
4	A'	1726	1640	181.16
5	A'	1668	1585	116.70
6	A'	1648	1566	147.76
7	A'	1442	1370	1.75
8	A'	1341	1274	79.74
9	A'	1134	1078	220.76
10	A'	1106	1050	92.84
11	A'	765	727	1.19
12	A'	605	575	68.91
13	A'	533	506	2.04
14	A'	422	401	6.66
15	A'	277	264	12.21
16	A"	763	725	0.03
17	A"	659	626	340.18
18	A"	610	580	12.24
19	A"	567	538	265.19
20	A"	412	391	16.07
21	A"	69	66	6.09

Atom	x (Å)	y (Å)
C1	0.000	0.747
C2	-0.042	-0.784
O3	-1.117	-1.444
O4	1.065	1.414
O5	-1.255	1.311
N6	1.219	-1.324
H7	1.321	-2.329
H8	2.038	-0.731
H9	-1.181	2.294

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5310	2.4587	1.2567	1.3760	2.4024	3.3473	2.5170	1.9467
C2	1.5310		1.2616	2.4609	2.4208	1.3714	2.0603	2.0804	3.2821
O3	2.4587	1.2616		3.5956	2.7582	2.3389	2.5937	3.2345	3.7385
O4	1.2567	2.4609	3.5956		2.3219	2.7423	3.7521	2.3554	2.4118
O5	1.3760	2.4208	2.7582	2.3219		3.6140	4.4593	3.8744	0.9860
N6	2.4024	1.3714	2.3389	2.7423	3.6140		1.0105	1.0113	4.3414
H7	3.3473	2.0603	2.5937	3.7521	4.4593	1.0105		1.7518	5.2568
H8	2.5170	2.0804	3.2345	2.3554	3.8744	1.0113	1.7518		4.4170
H9	1.9467	3.2821	3.7385	2.4118	0.9860	4.3414	5.2568	4.4170

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

using model chemistry: MP2=FULL/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	123.103	C1	C2	N6	111.621
C1	O5	H9	109.909	C2	C1	O4	123.656
C2	C1	O5	112.654	C2	N6	H7	118.988
C2	N6	H8	120.907	O3	C2	N6	125.276
O4	C1	O5	123.689	H7	N6	H8	120.105

	hartrees
Energy at 0K	-357.044387
Energy at 298.15K	-357.049695
Nuclear repulsion energy	228.572871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3742	3555	75.78
2	A'	3597	3418	96.51
3	A'	3512	3336	97.64
4	A'	1734	1648	212.66
5	A'	1711	1625	160.73
6	A'	1655	1572	9.78
7	A'	1430	1359	17.33
8	A'	1298	1233	517.41
9	A'	1180	1121	23.53
10	A'	1117	1061	1.27
11	A'	777	738	18.69
12	A'	616	585	10.35
13	A'	545	517	1.69
14	A'	415	394	5.18
15	A'	278	265	38.98
16	A"	733	696	32.59
17	A"	686	652	207.40
18	A"	630	599	172.94
19	A"	618	587	203.13
20	A"	414	393	2.33
21	A"	113	107	8.88

Atom	x (Å)	y (Å)
C1	0.024	-0.787
C2	0.000	0.751
O3	-1.116	1.360
O4	1.074	-1.464
O5	-1.235	-1.338
N6	1.230	1.326
H7	1.316	2.334
H8	2.060	0.746
H9	-1.912	-0.616

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5376	2.4304	1.2491	1.3743	2.4327	3.3770	2.5485	1.9437
C2	1.5376		1.2713	2.4610	2.4266	1.3579	2.0582	2.0600	2.3504
O3	2.4304	1.2713		3.5731	2.7007	2.3461	2.6191	3.2346	2.1303
O4	1.2491	2.4610	3.5731		2.3119	2.7942	3.8050	2.4200	3.1039
O5	1.3743	2.4266	2.7007	2.3119		3.6296	4.4706	3.8987	0.9902
N6	2.4327	1.3579	2.3461	2.7942	3.6296		1.0111	1.0126	3.6939
H7	3.3770	2.0582	2.6191	3.8050	4.4706	1.0111		1.7533	4.3725
H8	2.5485	2.0600	3.2346	2.4200	3.8987	1.0126	1.7533		4.1992
H9	1.9437	2.3504	2.1303	3.1039	0.9902	3.6939	4.3725	4.1992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.527	C1	C2	N6	114.175
C1	O5	H9	109.505	C2	C1	O4	123.717
C2	C1	O5	112.764	C2	N6	H7	119.926
C2	N6	H8	119.985	O3	C2	N6	126.298
O4	C1	O5	123.519	H7	N6	H8	120.089

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

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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