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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	-355.191631
Energy at 298.15K	-355.196937
HF Energy	-354.540698
Nuclear repulsion energy	229.644532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3544	58.28
2	A'	3575	3419	66.67
3	A'	3548	3394	26.62
4	A'	1810	1731	58.23
5	A'	1791	1713	266.63
6	A'	1696	1622	145.74
7	A'	1447	1384	8.36
8	A'	1345	1286	78.32
9	A'	1155	1105	231.37
10	A'	1123	1074	94.18
11	A'	754	721	5.59
12	A'	619	592	66.60
13	A'	543	519	2.74
14	A'	430	411	8.75
15	A'	273	261	10.89
16	A"	839	803	0.04
17	A"	648	620	309.81
18	A"	616	589	82.87
19	A"	569	544	151.41
20	A"	432	413	51.11
21	A"	112	107	4.20

Atom	x (Å)	y (Å)
C1	0.000	0.746
C2	-0.047	-0.793
O3	-1.096	-1.444
O4	1.041	1.400
O5	-1.256	1.287
N6	1.225	-1.287
H7	1.380	-2.286
H8	2.007	-0.646
H9	-1.182	2.277

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5401	2.4495	1.2292	1.3674	2.3736	3.3315	2.4432	1.9342
C2	1.5401		1.2346	2.4483	2.4057	1.3646	2.0654	2.0601	3.2731
O3	2.4495	1.2346		3.5577	2.7358	2.3264	2.6153	3.2048	3.7221
O4	1.2292	2.4483	3.5577		2.2997	2.6932	3.7017	2.2630	2.3900
O5	1.3674	2.4057	2.7358	2.2997		3.5748	4.4401	3.7931	0.9927
N6	2.3736	1.3646	2.3264	2.6932	3.5748		1.0111	1.0116	4.3007
H7	3.3315	2.0654	2.6153	3.7017	4.4401	1.0111		1.7560	5.2332
H8	2.4432	2.0601	3.2048	2.2630	3.7931	1.0116	1.7560		4.3267
H9	1.9342	3.2731	3.7221	2.3900	0.9927	4.3007	5.2332	4.3267

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

using model chemistry: CCD/3-21G*

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	123.593	C1	C2	N6	109.455
C1	O5	H9	109.043	C2	C1	O4	123.893
C2	C1	O5	111.528	C2	N6	H7	120.037
C2	N6	H8	119.477	O3	C2	N6	126.952
O4	C1	O5	124.578	H7	N6	H8	120.486

	hartrees
Energy at 0K	-355.196977
Energy at 298.15K	-355.202498
Nuclear repulsion energy	230.960650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3526	65.69
2	A'	3559	3404	81.42
3	A'	3473	3322	76.77
4	A'	1849	1769	104.45
5	A'	1788	1710	227.55
6	A'	1696	1622	80.21
7	A'	1426	1364	80.91
8	A'	1350	1291	486.47
9	A'	1202	1149	43.69
10	A'	1138	1089	0.84
11	A'	768	735	14.00
12	A'	639	611	10.40
13	A'	563	539	1.67
14	A'	422	403	5.12
15	A'	282	269	42.84
16	A"	827	791	6.26
17	A"	715	684	220.55
18	A"	656	627	79.51
19	A"	639	612	266.95
20	A"	451	431	1.18
21	A"	152	146	5.82

Atom	x (Å)	y (Å)
C1	0.021	-0.789
C2	0.000	0.756
O3	-1.096	1.349
O4	1.049	-1.455
O5	-1.244	-1.301
N6	1.238	1.289
H7	1.375	2.292
H8	2.035	0.662
H9	-1.874	-0.527

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5458	2.4128	1.2247	1.3643	2.4087	3.3654	2.4828	1.9127
C2	1.5458		1.2464	2.4476	2.4043	1.3480	2.0610	2.0373	2.2715
O3	2.4128	1.2464		3.5307	2.6546	2.3354	2.6447	3.2059	2.0316
O4	1.2247	2.4476	3.5307		2.2976	2.7507	3.7611	2.3359	3.0663
O5	1.3643	2.4043	2.6546	2.2976		3.5875	4.4459	3.8218	0.9978
N6	2.4087	1.3480	2.3354	2.7507	3.5875		1.0120	1.0138	3.6035
H7	3.3654	2.0610	2.6447	3.7611	4.4459	1.0120		1.7582	4.3014
H8	2.4828	2.0373	3.2059	2.3359	3.8218	1.0138	1.7582		4.0860
H9	1.9127	2.2715	2.0316	3.0663	0.9978	3.6035	4.3014	4.0860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.183	C1	C2	N6	112.501
C1	O5	H9	107.122	C2	C1	O4	123.710
C2	C1	O5	111.263	C2	N6	H7	121.025
C2	N6	H8	118.537	O3	C2	N6	128.315
O4	C1	O5	125.026	H7	N6	H8	120.438

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

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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