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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	-357.534775
Energy at 298.15K	-357.539698
HF Energy	-356.554382
Nuclear repulsion energy	231.794926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3618	95.01
2	A'	3842	3617	58.33
3	A'	3698	3481	74.74
4	A'	1869	1760	9.17
5	A'	1838	1731	535.81
6	A'	1659	1561	112.89
7	A'	1481	1394	13.81
8	A'	1358	1279	64.44
9	A'	1221	1149	301.39
10	A'	1124	1058	3.26
11	A'	799	752	6.48
12	A'	614	578	79.12
13	A'	538	507	0.20
14	A'	423	398	4.07
15	A'	276	260	13.74
16	A"	806	758	7.13
17	A"	679	640	153.83
18	A"	632	595	12.64
19	A"	430	404	3.86
20	A"	264	248	271.31
21	A"	44	42	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.753
C2	-0.052	-0.786
O3	-1.101	-1.410
O4	1.040	1.383
O5	-1.222	1.297
N6	1.195	-1.314
H7	1.300	-2.312
H8	1.999	-0.711
H9	-1.092	2.258

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5398	2.4266	1.2168	1.3384	2.3872	3.3289	2.4776	1.8594
C2	1.5398		1.2200	2.4293	2.3900	1.3546	2.0386	2.0525	3.2166
O3	2.4266	1.2200		3.5197	2.7103	2.2983	2.5644	3.1775	3.6678
O4	1.2168	2.4293	3.5197		2.2645	2.7015	3.7045	2.3035	2.3045
O5	1.3384	2.3900	2.7103	2.2645		3.5588	4.4035	3.7964	0.9690
N6	2.3872	1.3546	2.2983	2.7015	3.5588		1.0038	1.0042	4.2410
H7	3.3289	2.0386	2.5644	3.7045	4.4035	1.0038		1.7468	5.1577
H8	2.4776	2.0525	3.1775	2.3035	3.7964	1.0042	1.7468		4.2857
H9	1.8594	3.2166	3.6678	2.3045	0.9690	4.2410	5.1577	4.2857

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

using model chemistry: QCISD/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	122.688	C1	C2	N6	110.967
C1	O5	H9	106.275	C2	C1	O4	123.170
C2	C1	O5	112.084	C2	N6	H7	118.876
C2	N6	H8	120.229	O3	C2	N6	126.345
O4	C1	O5	124.745	H7	N6	H8	120.896

	hartrees
Energy at 0K	-357.540013
Energy at 298.15K	-357.545239
Nuclear repulsion energy	233.151646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3608	89.05
2	A'	3733	3514	129.58
3	A'	3688	3472	82.90
4	A'	1900	1789	154.66
5	A'	1831	1724	351.14
6	A'	1660	1563	69.64
7	A'	1496	1408	156.78
8	A'	1380	1299	421.36
9	A'	1245	1172	10.77
10	A'	1128	1062	2.42
11	A'	822	774	10.63
12	A'	632	595	15.84
13	A'	555	522	2.40
14	A'	416	391	6.33
15	A'	282	266	39.57
16	A"	788	742	3.69
17	A"	729	686	121.93
18	A"	662	623	6.61
19	A"	453	427	92.43
20	A"	349	329	207.02
21	A"	107	101	2.47

Atom	x (Å)	y (Å)
C1	0.009	-0.793
C2	0.000	0.748
O3	-1.075	1.348
O4	1.027	-1.448
O5	-1.227	-1.298
N6	1.229	1.288
H7	1.337	2.287
H8	2.031	0.681
H9	-1.829	-0.531

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5408	2.3986	1.2115	1.3349	2.4123	3.3534	2.5022	1.8558
C2	1.5408		1.2306	2.4249	2.3857	1.3427	2.0381	2.0321	2.2314
O3	2.3986	1.2306		3.4979	2.6496	2.3050	2.5882	3.1765	2.0237
O4	1.2115	2.4249	3.4979		2.2594	2.7437	3.7477	2.3539	2.9997
O5	1.3349	2.3857	2.6496	2.2594		3.5665	4.4070	3.8118	0.9748
N6	2.4123	1.3427	2.3050	2.7437	3.5665		1.0044	1.0054	3.5579
H7	3.3534	2.0381	2.5882	3.7477	4.4070	1.0044		1.7492	4.2376
H8	2.5022	2.0321	3.1765	2.3539	3.8118	1.0054	1.7492		4.0452
H9	1.8558	2.2314	2.0237	2.9997	0.9748	3.5579	4.2376	4.0452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.461	C1	C2	N6	113.382
C1	O5	H9	105.867	C2	C1	O4	123.091
C2	C1	O5	111.916	C2	N6	H7	119.849
C2	N6	H8	119.159	O3	C2	N6	127.157
O4	C1	O5	124.993	H7	N6	H8	120.992

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

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

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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