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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	-69.998405
Energy at 298.15K	-70.003367
HF Energy	-69.334451
Nuclear repulsion energy	121.480122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3623	56.67
2	A'	3565	3479	64.49
3	A'	3549	3464	69.92
4	A'	1699	1658	168.16
5	A'	1618	1579	104.90
6	A'	1589	1551	235.27
7	A'	1390	1357	2.77
8	A'	1294	1263	76.06
9	A'	1109	1083	100.63
10	A'	1069	1044	232.60
11	A'	735	717	0.37
12	A'	570	556	68.15
13	A'	516	503	1.87
14	A'	397	388	7.58
15	A'	257	251	11.32
16	A"	748	730	2.75
17	A"	626	611	240.99
18	A"	586	572	2.19
19	A"	508	496	310.51
20	A"	393	383	9.42
21	A"	47	46	5.54

Atom	x (Å)	y (Å)
C1	0.000	0.759
C2	-0.045	-0.796
O3	-1.127	-1.470
O4	1.077	1.431
O5	-1.271	1.332
N6	1.235	-1.337
H7	1.337	-2.346
H8	2.053	-0.737
H9	-1.200	2.320

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5562	2.4981	1.2699	1.3943	2.4330	3.3809	2.5402	1.9687
C2	1.5562		1.2742	2.4946	2.4563	1.3897	2.0767	2.0990	3.3233
O3	2.4981	1.2742		3.6439	2.8065	2.3652	2.6146	3.2629	3.7911
O4	1.2699	2.4946	3.6439		2.3505	2.7729	3.7864	2.3776	2.4445
O5	1.3943	2.4563	2.8065	2.3505		3.6613	4.5092	3.9153	0.9901
N6	2.4330	1.3897	2.3652	2.7729	3.6613		1.0142	1.0145	4.3934
H7	3.3809	2.0767	2.6146	3.7864	4.5092	1.0142		1.7612	5.3111
H8	2.5402	2.0990	3.2629	2.3776	3.9153	1.0145	1.7612		4.4637
H9	1.9687	3.3233	3.7911	2.4445	0.9901	4.3934	5.3111	4.4637

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

using model chemistry: MP2/CEP-121G

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	123.610	C1	C2	N6	111.232
C1	O5	H9	110.154	C2	C1	O4	123.627
C2	C1	O5	112.604	C2	N6	H7	118.681
C2	N6	H8	120.833	O3	C2	N6	125.158
O4	C1	O5	123.769	H7	N6	H8	120.486

	hartrees
Energy at 0K	-70.001999
Energy at 298.15K	-70.007124
Nuclear repulsion energy	122.198257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3615	63.20
2	A'	3543	3458	88.96
3	A'	3506	3422	94.52
4	A'	1703	1662	189.89
5	A'	1644	1604	256.21
6	A'	1613	1574	4.17
7	A'	1393	1360	17.25
8	A'	1247	1217	488.51
9	A'	1136	1109	35.61
10	A'	1092	1066	15.69
11	A'	746	728	22.26
12	A'	586	572	11.71
13	A'	527	514	1.77
14	A'	387	378	4.86
15	A'	254	248	37.83
16	A"	735	717	3.29
17	A"	658	643	203.86
18	A"	608	594	27.54
19	A"	557	544	319.26
20	A"	399	390	7.04
21	A"	93	91	8.11

Atom	x (Å)	y (Å)
C1	0.022	-0.798
C2	0.000	0.764
O3	-1.121	1.389
O4	1.080	-1.484
O5	-1.254	-1.359
N6	1.251	1.339
H7	1.336	2.350
H8	2.079	0.751
H9	-1.941	-0.642

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5619	2.4677	1.2608	1.3942	2.4645	3.4108	2.5746	1.9691
C2	1.5619		1.2837	2.4937	2.4657	1.3763	2.0736	2.0787	2.3967
O3	2.4677	1.2837		3.6191	2.7512	2.3724	2.6386	3.2629	2.1903
O4	1.2608	2.4937	3.6191		2.3374	2.8275	3.8419	2.4477	3.1359
O5	1.3942	2.4657	2.7512	2.3374		3.6812	4.5237	3.9446	0.9927
N6	2.4645	1.3763	2.3724	2.8275	3.6812		1.0145	1.0155	3.7562
H7	3.4108	2.0736	2.6386	3.8419	4.5237	1.0145		1.7626	4.4374
H8	2.5746	2.0787	3.2629	2.4477	3.9446	1.0155	1.7626		4.2542
H9	1.9691	2.3967	2.1903	3.1359	0.9927	3.7562	4.4374	4.2542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.946	C1	C2	N6	113.870
C1	O5	H9	110.039	C2	C1	O4	123.769
C2	C1	O5	112.925	C2	N6	H7	119.528
C2	N6	H8	119.956	O3	C2	N6	126.183
O4	C1	O5	123.306	H7	N6	H8	120.516

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

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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