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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	-357.758630
Energy at 298.15K	-357.763506
HF Energy	-356.629985
Nuclear repulsion energy	232.365011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3600	75.34
2	A	3770	3571	70.62
3	A	3658	3465	73.90
4	A	1837	1740	128.70
5	A	1814	1718	396.52
6	A	1665	1577	107.14
7	A	1461	1383	9.95
8	A	1351	1279	51.07
9	A	1219	1155	323.64
10	A	1117	1058	3.83
11	A	840	796	8.07
12	A	795	753	8.09
13	A	696	660	154.42
14	A	639	605	15.60
15	A	617	585	69.27
16	A	539	510	0.58
17	A	432	409	0.10
18	A	423	401	4.06
19	A	275	261	13.89
20	A	217	205	279.43
21	A	38	36	4.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	0.160	-0.001
C2	-0.755	-0.220	-0.002
O3	-1.144	-1.372	-0.018
O4	1.132	1.306	-0.019
O5	1.519	-0.916	0.017
N6	-1.532	0.889	0.027
H7	-2.530	0.783	-0.015
H8	-1.116	1.802	-0.013
H9	2.432	-0.594	0.013

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5370	2.4238	1.2131	1.3321	2.3799	3.3229	2.4731	1.8586
C2	1.5370		1.2157	2.4275	2.3783	1.3540	2.0390	2.0542	3.2094
O3	2.4238	1.2157		3.5148	2.7021	2.2941	2.5626	3.1741	3.6599
O4	1.2131	2.4275	3.5148		2.2553	2.6969	3.6995	2.3022	2.3027
O5	1.3321	2.3783	2.7021	2.2553		3.5443	4.3912	3.7853	0.9680
N6	2.3799	1.3540	2.2941	2.6969	3.5443		1.0048	1.0044	4.2323
H7	3.3229	2.0390	2.5626	3.6995	4.3912	1.0048		1.7430	5.1501
H8	2.4731	2.0542	3.1741	2.3022	3.7853	1.0044	1.7430		4.2815
H9	1.8586	3.2094	3.6599	2.3027	0.9680	4.2323	5.1501	4.2815

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

using model chemistry: MP2=FULL/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	122.987	C1	C2	N6	110.658
C1	O5	H9	106.740	C2	C1	O4	123.511
C2	C1	O5	111.780	C2	N6	H7	118.891
C2	N6	H8	120.425	O3	C2	N6	126.354
O4	C1	O5	124.708	H7	N6	H8	120.338

	hartrees
Energy at 0K	-357.763274
Energy at 298.15K	-357.768435
Nuclear repulsion energy	233.659871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3591	84.43
2	A'	3661	3468	125.13
3	A'	3650	3456	77.75
4	A'	1859	1761	184.13
5	A'	1822	1726	301.98
6	A'	1661	1574	64.13
7	A'	1480	1402	187.53
8	A'	1372	1299	392.19
9	A'	1226	1162	9.85
10	A'	1121	1062	2.52
11	A'	817	774	12.17
12	A'	636	602	12.55
13	A'	553	524	2.18
14	A'	419	397	7.08
15	A'	285	270	37.68
16	A"	827	783	2.17
17	A"	736	697	130.72
18	A"	668	633	8.44
19	A"	455	430	42.29
20	A"	276	261	255.62
21	A"	102	97	0.07

Atom	x (Å)	y (Å)
C1	0.006	-0.793
C2	0.000	0.748
O3	-1.066	1.355
O4	1.016	-1.453
O5	-1.228	-1.287
N6	1.233	1.276
H7	1.351	2.275
H8	2.032	0.666
H9	-1.829	-0.522

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5405	2.3999	1.2071	1.3290	2.4058	3.3497	2.4968	1.8545
C2	1.5405		1.2263	2.4236	2.3767	1.3413	2.0391	2.0335	2.2263
O3	2.3999	1.2263		3.4951	2.6471	2.2995	2.5860	3.1730	2.0259
O4	1.2071	2.4236	3.4951		2.2506	2.7376	3.7422	2.3494	2.9938
O5	1.3290	2.3767	2.6471	2.2506		3.5536	4.3978	3.8003	0.9732
N6	2.4058	1.3413	2.2995	2.7376	3.5536		1.0052	1.0056	3.5506
H7	3.3497	2.0391	2.5860	3.7422	4.3978	1.0052		1.7466	4.2349
H8	2.4968	2.0335	3.1730	2.3494	3.8003	1.0056	1.7466		4.0394
H9	1.8545	2.2263	2.0259	2.9938	0.9732	3.5506	4.2349	4.0394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.885	C1	C2	N6	113.015
C1	O5	H9	106.288	C2	C1	O4	123.339
C2	C1	O5	111.633	C2	N6	H7	120.007
C2	N6	H8	119.404	O3	C2	N6	127.100
O4	C1	O5	125.028	H7	N6	H8	120.590

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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