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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	-355.103629
Energy at 298.15K	-355.109086
Nuclear repulsion energy	231.234521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3547	76.40
2	A'	3684	3443	53.80
3	A'	3667	3426	77.81
4	A'	1866	1743	44.60
5	A'	1843	1722	377.44
6	A'	1738	1624	160.11
7	A'	1480	1383	10.57
8	A'	1382	1291	96.09
9	A'	1193	1115	259.40
10	A'	1158	1082	74.52
11	A'	779	727	6.78
12	A'	636	594	76.23
13	A'	557	521	2.53
14	A'	441	412	8.79
15	A'	281	263	12.44
16	A"	878	821	0.71
17	A"	683	639	495.34
18	A"	643	601	90.17
19	A"	620	579	16.51
20	A"	449	420	37.77
21	A"	112	105	5.80

Atom	x (Å)	y (Å)
C1	0.000	0.744
C2	-0.049	-0.790
O3	-1.093	-1.431
O4	1.037	1.386
O5	-1.240	1.286
N6	1.212	-1.284
H7	1.362	-2.278
H8	1.994	-0.652
H9	-1.184	2.267

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5342	2.4335	1.2203	1.3532	2.3624	3.3139	2.4338	1.9293
C2	1.5342		1.2251	2.4320	2.3928	1.3547	2.0503	2.0477	3.2607
O3	2.4335	1.2251		3.5316	2.7201	2.3101	2.5969	3.1839	3.6988
O4	1.2203	2.4320	3.5316		2.2796	2.6757	3.6779	2.2511	2.3895
O5	1.3532	2.3928	2.7201	2.2796		3.5519	4.4119	3.7699	0.9832
N6	2.3624	1.3547	2.3101	2.6757	3.5519		1.0048	1.0054	4.2838
H7	3.3139	2.0503	2.5969	3.6779	4.4119	1.0048		1.7445	5.2090
H8	2.4338	2.0477	3.1839	2.2511	3.7699	1.0054	1.7445		4.3149
H9	1.9293	3.2607	3.6988	2.3895	0.9832	4.2838	5.2090	4.3149

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

using model chemistry: CISD/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	123.367	C1	C2	N6	109.566
C1	O5	H9	110.330	C2	C1	O4	123.596
C2	C1	O5	111.780	C2	N6	H7	119.948
C2	N6	H8	119.643	O3	C2	N6	127.067
O4	C1	O5	124.624	H7	N6	H8	120.409

	hartrees
Energy at 0K	-355.109073
Energy at 298.15K	-355.114729
Nuclear repulsion energy	232.576376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3530	84.82
2	A'	3650	3411	90.94
3	A'	3591	3356	110.19
4	A'	1910	1785	144.03
5	A'	1832	1712	276.74
6	A'	1737	1623	88.66
7	A'	1465	1369	56.88
8	A'	1376	1286	574.44
9	A'	1242	1160	26.50
10	A'	1170	1094	0.38
11	A'	795	743	13.13
12	A'	656	613	12.58
13	A'	578	540	2.01
14	A'	432	404	5.54
15	A'	288	269	45.81
16	A"	865	808	10.70
17	A"	740	692	297.09
18	A"	702	656	293.68
19	A"	672	628	18.06
20	A"	469	438	0.02
21	A"	154	144	7.54

Atom	x (Å)	y (Å)
C1	0.021	-0.787
C2	0.000	0.752
O3	-1.092	1.335
O4	1.044	-1.443
O5	-1.231	-1.292
N6	1.228	1.285
H7	1.359	2.282
H8	2.024	0.667
H9	-1.872	-0.538

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5393	2.3962	1.2151	1.3503	2.3979	3.3479	2.4755	1.9090
C2	1.5393		1.2375	2.4308	2.3862	1.3387	2.0461	2.0259	2.2732
O3	2.3962	1.2375		3.5042	2.6307	2.3201	2.6267	3.1864	2.0292
O4	1.2151	2.4308	3.5042		2.2803	2.7343	3.7385	2.3272	3.0528
O5	1.3503	2.3862	2.6307	2.2803		3.5621	4.4137	3.7996	0.9890
N6	2.3979	1.3387	2.3201	2.7343	3.5621		1.0056	1.0075	3.5960
H7	3.3479	2.0461	2.6267	3.7385	4.4137	1.0056		1.7464	4.2880
H8	2.4755	2.0259	3.1864	2.3272	3.7996	1.0075	1.7464		4.0780
H9	1.9090	2.2732	2.0292	3.0528	0.9890	3.5960	4.2880	4.0780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	118.896	C1	C2	N6	112.671
C1	O5	H9	108.395	C2	C1	O4	123.466
C2	C1	O5	111.164	C2	N6	H7	120.915
C2	N6	H8	118.746	O3	C2	N6	128.434
O4	C1	O5	125.370	H7	N6	H8	120.340

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

using model chemistry: CISD/3-21G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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