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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	-357.477592
Energy at 298.15K	-357.482724
Nuclear repulsion energy	234.603939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3985	3688	86.38
2	A'	3923	3630	79.05
3	A'	3788	3505	76.48
4	A'	1968	1821	1.40
5	A'	1939	1794	768.10
6	A'	1742	1611	124.91
7	A'	1534	1419	15.15
8	A'	1406	1301	63.17
9	A'	1295	1198	373.67
10	A'	1174	1086	4.48
11	A'	836	774	11.45
12	A'	651	602	89.24
13	A'	564	522	0.19
14	A'	441	408	3.55
15	A'	287	266	14.61
16	A"	900	833	6.49
17	A"	712	659	185.18
18	A"	649	600	18.35
19	A"	462	428	2.30
20	A"	275	255	296.44
21	A"	50	46	0.02

Atom	x (Å)	y (Å)
C1	0.000	0.752
C2	-0.056	-0.784
O3	-1.088	-1.386
O4	1.025	1.362
O5	-1.197	1.297
N6	1.178	-1.315
H7	1.278	-2.306
H8	1.985	-0.731
H9	-1.092	2.245

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5363	2.3988	1.1929	1.3153	2.3789	3.3138	2.4771	1.8503
C2	1.5363		1.1951	2.4027	2.3728	1.3439	2.0238	2.0412	3.2011
O3	2.3988	1.1951		3.4667	2.6852	2.2676	2.5381	3.1417	3.6312
O4	1.1929	2.4027	3.4667		2.2227	2.6817	3.6771	2.3028	2.2937
O5	1.3153	2.3728	2.6852	2.2227		3.5304	4.3708	3.7728	0.9541
N6	2.3789	1.3439	2.2676	2.6817	3.5304		0.9961	0.9954	4.2226
H7	3.3138	2.0238	2.5381	3.6771	4.3708	0.9961		1.7266	5.1311
H8	2.4771	2.0412	3.1417	2.3028	3.7728	0.9954	1.7266		4.2806
H9	1.8503	3.2011	3.6312	2.2937	0.9541	4.2226	5.1311	4.2806

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

using model chemistry: CISD/6-311G*

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	122.364	C1	C2	N6	111.201
C1	O5	H9	108.183	C2	C1	O4	122.882
C2	C1	O5	112.397	C2	N6	H7	118.993
C2	N6	H8	120.786	O3	C2	N6	126.434
O4	C1	O5	124.721	H7	N6	H8	120.221

	hartrees
Energy at 0K	-357.482012
Energy at 298.15K	-357.487426
Nuclear repulsion energy	235.855162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3913	3621	116.27
2	A'	3909	3617	100.54
3	A'	3778	3496	86.03
4	A'	2001	1852	228.19
5	A'	1920	1777	497.34
6	A'	1742	1612	81.22
7	A'	1556	1440	187.13
8	A'	1429	1322	476.82
9	A'	1288	1192	12.67
10	A'	1178	1090	1.29
11	A'	863	799	10.86
12	A'	668	618	19.82
13	A'	579	536	2.99
14	A'	438	405	7.05
15	A'	296	274	38.68
16	A"	887	821	0.05
17	A"	732	677	153.65
18	A"	684	633	11.09
19	A"	492	456	92.63
20	A"	355	328	237.62
21	A"	107	99	2.93

Atom	x (Å)	y (Å)
C1	0.004	-0.792
C2	0.000	0.746
O3	-1.052	1.335
O4	1.004	-1.431
O5	-1.212	-1.290
N6	1.221	1.280
H7	1.328	2.271
H8	2.022	0.687
H9	-1.835	-0.563

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5382	2.3748	1.1869	1.3135	2.4030	3.3369	2.5022	1.8529
C2	1.5382		1.2056	2.3974	2.3695	1.3322	2.0218	2.0226	2.2542
O3	2.3748	1.2056		3.4464	2.6301	2.2731	2.5571	3.1412	2.0534
O4	1.1869	2.3974	3.4464		2.2202	2.7195	3.7158	2.3499	2.9687
O5	1.3135	2.3695	2.6301	2.2202		3.5385	4.3737	3.7901	0.9576
N6	2.4030	1.3322	2.2731	2.7195	3.5385		0.9966	0.9966	3.5684
H7	3.3369	2.0218	2.5571	3.7158	4.3737	0.9966		1.7290	4.2467
H8	2.5022	2.0226	3.1412	2.3499	3.7901	0.9966	1.7290		4.0544
H9	1.8529	2.2542	2.0534	2.9687	0.9576	3.5684	4.2467	4.0544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.381	C1	C2	N6	113.489
C1	O5	H9	108.329	C2	C1	O4	122.697
C2	C1	O5	112.143	C2	N6	H7	119.803
C2	N6	H8	119.880	O3	C2	N6	127.129
O4	C1	O5	125.161	H7	N6	H8	120.318

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

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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