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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	-357.560110
Energy at 298.15K
HF Energy	-356.567987
Nuclear repulsion energy	232.554629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3624	95.54
2	A'	3862	3598	92.92
3	A'	3720	3466	85.87
4	A'	1894	1764	5.17
5	A'	1876	1747	722.14
6	A'	1671	1557	111.05
7	A'	1489	1387	16.46
8	A'	1364	1270	88.97
9	A'	1237	1152	312.89
10	A'	1133	1056	4.67
11	A'	812	756	7.96
12	A'	625	582	80.21
13	A'	545	508	0.15
14	A'	429	399	3.81
15	A'	279	260	14.67
16	A"	819	763	11.57
17	A"	658	613	125.59
18	A"	610	568	28.97
19	A"	436	406	0.05
20	A"	160	149	231.78
21	A"	80i	75i	37.98

Atom	x (Å)	y (Å)
C1	0.000	0.758
C2	-0.055	-0.785
O3	-1.101	-1.398
O4	1.042	1.372
O5	-1.214	1.301
N6	1.189	-1.320
H7	1.289	-2.318
H8	2.001	-0.730
H9	-1.111	2.260

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5441	2.4210	1.2096	1.3293	2.3941	3.3351	2.4935	1.8687
C2	1.5441		1.2124	2.4198	2.3862	1.3539	2.0382	2.0561	3.2236
O3	2.4210	1.2124		3.5022	2.7015	2.2911	2.5602	3.1725	3.6588
O4	1.2096	2.4198	3.5022		2.2570	2.6956	3.6979	2.3101	2.3297
O5	1.3293	2.3862	2.7015	2.2570		3.5553	4.3996	3.8021	0.9651
N6	2.3941	1.3539	2.2911	2.6956	3.5553		1.0031	1.0032	4.2556
H7	3.3351	2.0382	2.5602	3.6979	4.3996	1.0031		1.7401	5.1693
H8	2.4935	2.0561	3.1725	2.3101	3.8021	1.0032	1.7401		4.3160
H9	1.8687	3.2236	3.6588	2.3297	0.9651	4.2556	5.1693	4.3160

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

using model chemistry: MP3=FULL/6-31+G**

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	122.413	C1	C2	N6	111.235
C1	O5	H9	108.011	C2	C1	O4	122.517
C2	C1	O5	112.066	C2	N6	H7	118.961
C2	N6	H8	120.734	O3	C2	N6	126.351
O4	C1	O5	125.417	H7	N6	H8	120.305

	hartrees
Energy at 0K	-357.565491
Energy at 298.15K	-357.570633
HF Energy	-356.572408
Nuclear repulsion energy	233.790133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3587	102.70
2	A'	3786	3527	143.97
3	A'	3709	3456	95.23
4	A'	1929	1797	248.59
5	A'	1859	1731	452.46
6	A'	1674	1560	74.39
7	A'	1501	1398	121.43
8	A'	1381	1287	468.43
9	A'	1255	1169	8.05
10	A'	1138	1060	3.45
11	A'	833	776	10.94
12	A'	642	598	17.58
13	A'	560	521	2.93
14	A'	420	391	6.29
15	A'	283	263	39.81
16	A"	801	747	0.04
17	A"	706	658	131.01
18	A"	647	603	7.85
19	A"	459	428	43.76
20	A"	281	262	242.99
21	A"	94	88	0.24

Atom	x (Å)	y (Å)
C1	0.003	-0.795
C2	0.000	0.751
O3	-1.064	1.352
O4	1.017	-1.444
O5	-1.222	-1.304
N6	1.230	1.289
H7	1.338	2.287
H8	2.037	0.691
H9	-1.851	-0.566

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5463	2.3977	1.2039	1.3268	2.4184	3.3585	2.5190	1.8683
C2	1.5463		1.2221	2.4197	2.3911	1.3426	2.0367	2.0381	2.2719
O3	2.3977	1.2221		3.4858	2.6603	2.2955	2.5780	3.1712	2.0728
O4	1.2039	2.4197	3.4858		2.2436	2.7415	3.7449	2.3665	2.9995
O5	1.3268	2.3911	2.6603	2.2436		3.5689	4.4099	3.8214	0.9694
N6	2.4184	1.3426	2.2955	2.7415	3.5689		1.0036	1.0043	3.5965
H7	3.3585	2.0367	2.5780	3.7449	4.4099	1.0036		1.7421	4.2788
H8	2.5190	2.0381	3.1712	2.3665	3.8214	1.0043	1.7421		4.0863
H9	1.8683	2.2719	2.0728	2.9995	0.9694	3.5965	4.2788	4.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.551	C1	C2	N6	113.489
C1	O5	H9	107.892	C2	C1	O4	122.754
C2	C1	O5	112.427	C2	N6	H7	119.775
C2	N6	H8	119.854	O3	C2	N6	126.960
O4	C1	O5	124.819	H7	N6	H8	120.371

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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