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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	-357.326768
Energy at 298.15K	-357.331918
HF Energy	-356.543739
Nuclear repulsion energy	233.937907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3598	118.08
2	A'	3893	3596	91.93
3	A'	3759	3472	92.17
4	A'	1978	1827	0.37
5	A'	1950	1801	705.65
6	A'	1715	1584	130.55
7	A'	1548	1430	25.07
8	A'	1411	1304	86.49
9	A'	1289	1190	328.43
10	A'	1172	1083	3.31
11	A'	838	774	9.66
12	A'	645	595	89.23
13	A'	563	520	0.15
14	A'	441	408	3.71
15	A'	289	267	15.35
16	A"	868	802	5.43
17	A"	705	652	188.06
18	A"	650	600	16.76
19	A"	459	424	11.50
20	A"	318	294	299.76
21	A"	53	49	1.19

Atom	x (Å)	y (Å)
C1	0.000	0.749
C2	-0.053	-0.782
O3	-1.093	-1.388
O4	1.031	1.365
O5	-1.203	1.296
N6	1.180	-1.314
H7	1.278	-2.311
H8	1.990	-0.726
H9	-1.085	2.254

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5322	2.4012	1.2008	1.3213	2.3772	3.3163	2.4769	1.8549
C2	1.5322		1.2038	2.4052	2.3744	1.3434	2.0274	2.0439	3.2062
O3	2.4012	1.2038		3.4776	2.6864	2.2744	2.5445	3.1534	3.6423
O4	1.2008	2.4052	3.4776		2.2353	2.6832	3.6837	2.2998	2.2954
O5	1.3213	2.3744	2.6864	2.2353		3.5342	4.3775	3.7789	0.9654
N6	2.3772	1.3434	2.2744	2.6832	3.5342		1.0012	1.0010	4.2263
H7	3.3163	2.0274	2.5445	3.6837	4.3775	1.0012		1.7372	5.1400
H8	2.4769	2.0439	3.1534	2.2998	3.7789	1.0010	1.7372		4.2816
H9	1.8549	3.2062	3.6423	2.2954	0.9654	4.2263	5.1400	4.2816

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

using model chemistry: CID/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	122.259	C1	C2	N6	111.346
C1	O5	H9	107.397	C2	C1	O4	122.830
C2	C1	O5	112.420	C2	N6	H7	118.984
C2	N6	H8	120.644	O3	C2	N6	126.395
O4	C1	O5	124.750	H7	N6	H8	120.373

	hartrees
Energy at 0K	-357.331947
Energy at 298.15K	-357.337370
Nuclear repulsion energy	235.237737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3880	3584	109.43
2	A'	3802	3512	160.35
3	A'	3748	3462	100.61
4	A'	2011	1857	217.79
5	A'	1931	1784	444.60
6	A'	1718	1587	81.70
7	A'	1565	1446	197.81
8	A'	1435	1326	474.31
9	A'	1303	1204	6.18
10	A'	1175	1085	3.31
11	A'	864	798	10.78
12	A'	662	611	19.62
13	A'	579	535	2.93
14	A'	437	404	7.10
15	A'	297	275	40.27
16	A"	850	785	0.46
17	A"	741	685	146.48
18	A"	684	631	9.29
19	A"	492	454	154.95
20	A"	393	363	193.98
21	A"	110	101	4.86

Atom	x (Å)	y (Å)
C1	0.006	-0.789
C2	0.000	0.744
O3	-1.063	1.332
O4	1.015	-1.431
O5	-1.212	-1.293
N6	1.218	1.284
H7	1.322	2.280
H8	2.025	0.689
H9	-1.834	-0.548

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5333	2.3751	1.1957	1.3185	2.4010	3.3394	2.5014	1.8556
C2	1.5333		1.2142	2.4004	2.3707	1.3321	2.0265	2.0253	2.2432
O3	2.3751	1.2142		3.4569	2.6294	2.2810	2.5662	3.1534	2.0319
O4	1.1957	2.4004	3.4569		2.2313	2.7223	3.7238	2.3478	2.9823
O5	1.3185	2.3707	2.6294	2.2313		3.5419	4.3807	3.7952	0.9704
N6	2.4010	1.3321	2.2810	2.7223	3.5419		1.0018	1.0024	3.5591
H7	3.3394	2.0265	2.5662	3.7238	4.3807	1.0018		1.7396	4.2375
H8	2.5014	2.0253	3.1534	2.3478	3.7952	1.0024	1.7396		4.0515
H9	1.8556	2.2432	2.0319	2.9823	0.9704	3.5591	4.2375	4.0515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.181	C1	C2	N6	113.657
C1	O5	H9	107.354	C2	C1	O4	122.707
C2	C1	O5	112.245	C2	N6	H7	119.859
C2	N6	H8	119.691	O3	C2	N6	127.162
O4	C1	O5	125.048	H7	N6	H8	120.450

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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