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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	-357.079296
Energy at 298.15K	-357.084372
HF Energy	-356.424945
Nuclear repulsion energy	225.546066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3608	72.18
2	A'	3605	3472	74.43
3	A'	3590	3457	86.03
4	A'	1697	1634	193.54
5	A'	1631	1571	134.12
6	A'	1604	1545	192.21
7	A'	1393	1342	1.26
8	A'	1304	1256	81.07
9	A'	1110	1070	108.03
10	A'	1077	1038	228.90
11	A'	738	711	0.83
12	A'	575	553	70.01
13	A'	522	503	1.53
14	A'	403	388	8.57
15	A'	262	252	11.91
16	A"	783	754	0.59
17	A"	648	624	405.30
18	A"	608	586	11.47
19	A"	602	579	196.94
20	A"	407	392	13.14
21	A"	65	63	7.65

Atom	x (Å)	y (Å)
C1	0.000	0.757
C2	-0.046	-0.795
O3	-1.122	-1.467
O4	1.071	1.427
O5	-1.266	1.323
N6	1.233	-1.327
H7	1.348	-2.336
H8	2.047	-0.719
H9	-1.218	2.312

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5529	2.4911	1.2636	1.3866	2.4221	3.3747	2.5240	1.9750
C2	1.5529		1.2680	2.4873	2.4437	1.3858	2.0787	2.0950	3.3203
O3	2.4911	1.2680		3.6311	2.7934	2.3589	2.6185	3.2560	3.7799
O4	1.2636	2.4873	3.6311		2.3398	2.7592	3.7735	2.3574	2.4548
O5	1.3866	2.4437	2.7934	2.3398		3.6426	4.4970	3.8918	0.9901
N6	2.4221	1.3858	2.3589	2.7592	3.6426		1.0155	1.0165	4.3878
H7	3.3747	2.0787	2.6185	3.7735	4.4970	1.0155		1.7621	5.3096
H8	2.5240	2.0950	3.2560	2.3574	3.8918	1.0165	1.7621		4.4552
H9	1.9750	3.3203	3.7799	2.4548	0.9901	4.3878	5.3096	4.4552

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

using model chemistry: MP2/LANL2DZ

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	123.716	C1	C2	N6	110.883
C1	O5	H9	111.306	C2	C1	O4	123.721
C2	C1	O5	112.354	C2	N6	H7	119.107
C2	N6	H8	120.631	O3	C2	N6	125.401
O4	C1	O5	123.925	H7	N6	H8	120.262

	hartrees
Energy at 0K	-357.083535
Energy at 298.15K	-357.088781
Nuclear repulsion energy	226.578596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3598	78.81
2	A'	3581	3449	105.85
3	A'	3544	3413	104.27
4	A'	1704	1641	220.59
5	A'	1668	1607	228.25
6	A'	1623	1563	1.52
7	A'	1395	1343	18.08
8	A'	1269	1223	513.34
9	A'	1139	1097	51.11
10	A'	1099	1058	9.10
11	A'	749	722	19.76
12	A'	594	572	10.79
13	A'	532	512	2.07
14	A'	394	379	4.46
15	A'	261	252	39.65
16	A"	780	751	1.73
17	A"	682	657	334.86
18	A"	653	629	254.05
19	A"	633	610	15.73
20	A"	421	406	4.61
21	A"	110	106	10.61

Atom	x (Å)	y (Å)
C1	0.019	-0.797
C2	0.000	0.764
O3	-1.114	1.389
O4	1.072	-1.479
O5	-1.253	-1.347
N6	1.252	1.324
H7	1.355	2.335
H8	2.074	0.724
H9	-1.945	-0.634

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5606	2.4619	1.2548	1.3858	2.4535	3.4049	2.5567	1.9704
C2	1.5606		1.2777	2.4854	2.4546	1.3718	2.0750	2.0743	2.3951
O3	2.4619	1.2777		3.6059	2.7394	2.3672	2.6447	3.2568	2.1868
O4	1.2548	2.4854	3.6059		2.3290	2.8085	3.8238	2.4198	3.1331
O5	1.3858	2.4546	2.7394	2.3290		3.6622	4.5122	3.9190	0.9934
N6	2.4535	1.3718	2.3672	2.8085	3.6622		1.0158	1.0176	3.7491
H7	3.4049	2.0750	2.6447	3.8238	4.5122	1.0158		1.7636	4.4392
H8	2.5567	2.0743	3.2568	2.4198	3.9190	1.0176	1.7636		4.2421
H9	1.9704	2.3951	2.1868	3.1331	0.9934	3.7491	4.4392	4.2421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.983	C1	C2	N6	113.429
C1	O5	H9	110.746	C2	C1	O4	123.600
C2	C1	O5	112.702	C2	N6	H7	119.959
C2	N6	H8	119.747	O3	C2	N6	126.588
O4	C1	O5	123.698	H7	N6	H8	120.293

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

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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