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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	-357.483720
Energy at 298.15K	-357.488658
HF Energy	-356.541210
Nuclear repulsion energy	232.475827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3565	87.21
2	A'	3765	3534	83.81
3	A'	3668	3443	87.01
4	A'	1920	1802	1.73
5	A'	1901	1784	599.84
6	A'	1661	1559	128.71
7	A'	1503	1411	21.76
8	A'	1378	1293	61.85
9	A'	1252	1175	327.96
10	A'	1138	1069	3.33
11	A'	813	763	8.67
12	A'	624	586	82.34
13	A'	548	514	0.18
14	A'	429	403	3.89
15	A'	281	263	14.36
16	A"	819	769	7.11
17	A"	684	642	167.08
18	A"	633	594	12.57
19	A"	436	410	3.38
20	A"	255	239	300.71
21	A"	43	40	0.23

Atom	x (Å)	y (Å)
C1	0.000	0.751
C2	-0.053	-0.784
O3	-1.099	-1.399
O4	1.037	1.374
O5	-1.215	1.300
N6	1.189	-1.317
H7	1.291	-2.320
H8	2.001	-0.719
H9	-1.084	2.266

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5358	2.4145	1.2102	1.3334	2.3852	3.3306	2.4827	1.8627
C2	1.5358		1.2136	2.4179	2.3862	1.3517	2.0406	2.0549	3.2194
O3	2.4145	1.2136		3.5007	2.7015	2.2902	2.5617	3.1739	3.6648
O4	1.2102	2.4179	3.5007		2.2535	2.6951	3.7021	2.3041	2.3007
O5	1.3334	2.3862	2.7015	2.2535		3.5537	4.4025	3.7971	0.9747
N6	2.3852	1.3517	2.2902	2.6951	3.5537		1.0078	1.0079	4.2428
H7	3.3306	2.0406	2.5617	3.7021	4.4025	1.0078		1.7507	5.1637
H8	2.4827	2.0549	3.1739	2.3041	3.7971	1.0079	1.7507		4.2922
H9	1.8627	3.2194	3.6648	2.3007	0.9747	4.2428	5.1637	4.2922

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

using model chemistry: MP3/6-31G*

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	122.416	C1	C2	N6	111.230
C1	O5	H9	106.581	C2	C1	O4	122.977
C2	C1	O5	112.352	C2	N6	H7	119.014
C2	N6	H8	120.416	O3	C2	N6	126.354
O4	C1	O5	124.670	H7	N6	H8	120.570

	hartrees
Energy at 0K	-357.489280
Energy at 298.15K	-357.494543
Nuclear repulsion energy	233.803640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3785	3553	95.64
2	A'	3661	3437	161.62
3	A'	3655	3431	71.38
4	A'	1953	1833	198.80
5	A'	1885	1769	363.78
6	A'	1665	1563	77.57
7	A'	1521	1428	223.04
8	A'	1403	1316	413.30
9	A'	1271	1193	9.90
10	A'	1142	1072	4.39
11	A'	836	785	11.32
12	A'	641	602	16.79
13	A'	563	529	2.65
14	A'	425	399	7.07
15	A'	290	273	39.12
16	A"	802	752	2.58
17	A"	731	686	134.77
18	A"	665	624	7.27
19	A"	462	433	97.86
20	A"	349	328	231.82
21	A"	108	101	2.41

Atom	x (Å)	y (Å)
C1	0.007	-0.791
C2	0.000	0.747
O3	-1.070	1.340
O4	1.023	-1.440
O5	-1.222	-1.299
N6	1.226	1.288
H7	1.334	2.290
H8	2.034	0.683
H9	-1.835	-0.534

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5374	2.3880	1.2053	1.3299	2.4092	3.3545	2.5057	1.8600
C2	1.5374		1.2240	2.4140	2.3827	1.3398	2.0401	2.0349	2.2374
O3	2.3880	1.2240		3.4801	2.6435	2.2968	2.5853	3.1732	2.0238
O4	1.2053	2.4140	3.4801		2.2489	2.7351	3.7432	2.3513	2.9979
O5	1.3299	2.3827	2.6435	2.2489		3.5609	4.4061	3.8113	0.9806
N6	2.4092	1.3398	2.2968	2.7351	3.5609		1.0084	1.0094	3.5615
H7	3.3545	2.0401	2.5853	3.7432	4.4061	1.0084		1.7532	4.2446
H8	2.5057	2.0349	3.1732	2.3513	3.8113	1.0094	1.7532		4.0555
H9	1.8600	2.2374	2.0238	2.9979	0.9806	3.5615	4.2446	4.0555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.281	C1	C2	N6	113.539
C1	O5	H9	106.236	C2	C1	O4	122.866
C2	C1	O5	112.195	C2	N6	H7	119.974
C2	N6	H8	119.378	O3	C2	N6	127.180
O4	C1	O5	124.939	H7	N6	H8	120.648

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

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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