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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	-357.645685
Energy at 298.15K
HF Energy	-356.629722
Nuclear repulsion energy	232.149682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3614	75.52
2	A'	3770	3583	70.12
3	A'	3660	3478	74.27
4	A'	1834	1743	132.04
5	A'	1810	1720	392.77
6	A'	1664	1581	107.21
7	A'	1456	1384	9.31
8	A'	1348	1281	50.11
9	A'	1216	1156	326.72
10	A'	1114	1059	3.94
11	A'	792	753	8.25
12	A'	616	586	73.55
13	A'	537	510	0.35
14	A'	422	401	3.86
15	A'	274	260	13.13
16	A"	836	794	8.48
17	A"	693	658	152.34
18	A"	635	603	10.62
19	A"	429	408	0.08
20	A"	158	150	236.53
21	A"	64i	61i	47.42

Atom	x (Å)	y (Å)
C1	0.000	0.752
C2	-0.054	-0.787
O3	-1.097	-1.413
O4	1.034	1.387
O5	-1.222	1.287
N6	1.198	-1.304
H7	1.313	-2.302
H8	1.999	-0.698
H9	-1.099	2.248

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5393	2.4266	1.2137	1.3338	2.3794	3.3243	2.4693	1.8567
C2	1.5393		1.2163	2.4306	2.3798	1.3547	2.0413	2.0548	3.2096
O3	2.4266	1.2163		3.5184	2.7030	2.2970	2.5688	3.1769	3.6610
O4	1.2137	2.4306	3.5184		2.2582	2.6958	3.6993	2.2971	2.3009
O5	1.3338	2.3798	2.7030	2.2582		3.5452	4.3942	3.7832	0.9687
N6	2.3794	1.3547	2.2970	2.6958	3.5452		1.0046	1.0044	4.2302
H7	3.3243	2.0413	2.5688	3.6993	4.3942	1.0046		1.7443	5.1502
H8	2.4693	2.0548	3.1769	2.2971	3.7832	1.0044	1.7443		4.2753
H9	1.8567	3.2096	3.6610	2.3009	0.9687	4.2302	5.1502	4.2753

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

using model chemistry: MP2/6-311G*

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	123.010	C1	C2	N6	110.450
C1	O5	H9	106.408	C2	C1	O4	123.557
C2	C1	O5	111.654	C2	N6	H7	119.070
C2	N6	H8	120.424	O3	C2	N6	126.540
O4	C1	O5	124.789	H7	N6	H8	120.506

	hartrees
Energy at 0K	-357.650290
Energy at 298.15K	-357.655413
HF Energy	-356.633503
Nuclear repulsion energy	233.469805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3602	83.97
2	A'	3660	3478	124.95
3	A'	3648	3467	77.17
4	A'	1855	1763	184.10
5	A'	1818	1728	301.25
6	A'	1660	1577	63.11
7	A'	1478	1404	189.61
8	A'	1370	1302	389.50
9	A'	1223	1163	11.00
10	A'	1120	1064	2.37
11	A'	814	774	12.14
12	A'	634	603	12.62
13	A'	552	524	2.20
14	A'	418	397	7.19
15	A'	284	270	37.42
16	A"	823	782	2.42
17	A"	734	697	130.19
18	A"	666	633	8.60
19	A"	451	429	39.77
20	A"	260	247	257.09
21	A"	99	94	0.74

Atom	x (Å)	y (Å)
C1	0.006	-0.795
C2	0.000	0.749
O3	-1.068	1.355
O4	1.019	-1.454
O5	-1.229	-1.288
N6	1.232	1.278
H7	1.353	2.276
H8	2.030	0.666
H9	-1.826	-0.517

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5433	2.4028	1.2080	1.3303	2.4084	3.3531	2.4959	1.8537
C2	1.5433		1.2278	2.4265	2.3790	1.3414	2.0406	2.0321	2.2220
O3	2.4028	1.2278		3.4987	2.6479	2.3015	2.5904	3.1738	2.0195
O4	1.2080	2.4265	3.4987		2.2538	2.7403	3.7447	2.3486	2.9954
O5	1.3303	2.3790	2.6479	2.2538		3.5561	4.4014	3.8002	0.9757
N6	2.4084	1.3414	2.3015	2.7403	3.5561		1.0051	1.0059	3.5467
H7	3.3531	2.0406	2.5904	3.7447	4.4014	1.0051		1.7469	4.2320
H8	2.4959	2.0321	3.1738	2.3486	3.8002	1.0059	1.7469		4.0340
H9	1.8537	2.2220	2.0195	2.9954	0.9757	3.5467	4.2320	4.0340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.815	C1	C2	N6	113.020
C1	O5	H9	105.973	C2	C1	O4	123.300
C2	C1	O5	111.546	C2	N6	H7	120.154
C2	N6	H8	119.235	O3	C2	N6	127.165
O4	C1	O5	125.153	H7	N6	H8	120.610

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

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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