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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	-357.027869
Energy at 298.15K	-357.033042
HF Energy	-356.363690
Nuclear repulsion energy	228.527093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3605	61.18
2	A'	3648	3500	55.03
3	A'	3621	3475	75.93
4	A'	1774	1702	73.05
5	A'	1744	1673	402.20
6	A'	1696	1627	94.88
7	A'	1464	1405	0.44
8	A'	1362	1307	81.73
9	A'	1166	1119	268.70
10	A'	1132	1086	67.49
11	A'	779	748	2.70
12	A'	616	591	76.48
13	A'	538	517	1.49
14	A'	426	409	6.35
15	A'	281	269	12.38
16	A"	766	735	0.01
17	A"	640	614	424.42
18	A"	596	572	8.04
19	A"	565	542	221.32
20	A"	415	398	15.41
21	A"	63	60	5.88

Atom	x (Å)	y (Å)
C1	0.000	0.749
C2	-0.044	-0.785
O3	-1.113	-1.428
O4	1.059	1.397
O5	-1.242	1.323
N6	1.209	-1.334
H7	1.303	-2.339
H8	2.035	-0.752
H9	-1.173	2.302

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5348	2.4450	1.2416	1.3684	2.4089	3.3526	2.5284	1.9462
C2	1.5348		1.2474	2.4446	2.4248	1.3678	2.0570	2.0785	3.2871
O3	2.4450	1.2474		3.5631	2.7538	2.3236	2.5823	3.2190	3.7302
O4	1.2416	2.4446	3.5631		2.3029	2.7349	3.7442	2.3594	2.4095
O5	1.3684	2.4248	2.7538	2.3029		3.6152	4.4603	3.8785	0.9814
N6	2.4089	1.3678	2.3236	2.7349	3.6152		1.0098	1.0103	4.3471
H7	3.3526	2.0570	2.5823	3.7442	4.4603	1.0098		1.7481	5.2610
H8	2.5284	2.0785	3.2190	2.3594	3.8785	1.0103	1.7481		4.4291
H9	1.9462	3.2871	3.7302	2.4095	0.9814	4.3471	5.2610	4.4291

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

using model chemistry: CCD/6-31G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.655	C1	C2	N6	112.045
C1	O5	H9	110.763	C2	C1	O4	123.058
C2	C1	O5	113.153	C2	N6	H7	119.031
C2	N6	H8	121.125	O3	C2	N6	125.300
O4	C1	O5	123.789	H7	N6	H8	119.844

	hartrees
Energy at 0K	-357.031725
Energy at 298.15K	-357.037051
Nuclear repulsion energy	229.557324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3592	67.48
2	A'	3610	3463	97.47
3	A'	3595	3449	84.06
4	A'	1804	1731	103.95
5	A'	1758	1687	377.94
6	A'	1692	1623	35.72
7	A'	1454	1396	15.57
8	A'	1322	1268	536.11
9	A'	1211	1162	35.22
10	A'	1140	1094	0.60
11	A'	793	761	16.80
12	A'	626	601	13.92
13	A'	551	529	2.20
14	A'	418	401	5.19
15	A'	282	270	38.88
16	A"	735	705	16.42
17	A"	659	633	381.49
18	A"	635	609	228.16
19	A"	614	590	27.17
20	A"	419	402	4.07
21	A"	108	104	9.07

Atom	x (Å)	y (Å)
C1	0.022	-0.787
C2	0.000	0.753
O3	-1.108	1.348
O4	1.066	-1.447
O5	-1.226	-1.348
N6	1.224	1.333
H7	1.303	2.340
H8	2.059	0.763
H9	-1.919	-0.649

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5404	2.4161	1.2344	1.3683	2.4368	3.3797	2.5596	1.9460
C2	1.5404		1.2575	2.4445	2.4327	1.3540	2.0537	2.0592	2.3767
O3	2.4161	1.2575		3.5407	2.6993	2.3312	2.6068	3.2205	2.1562
O4	1.2344	2.4445	3.5407		2.2933	2.7844	3.7948	2.4228	3.0891
O5	1.3683	2.4327	2.6993	2.2933		3.6315	4.4723	3.9047	0.9844
N6	2.4368	1.3540	2.3312	2.7844	3.6315		1.0106	1.0116	3.7154
H7	3.3797	2.0537	2.6068	3.7948	4.4723	1.0106		1.7494	4.3954
H8	2.5596	2.0592	3.2205	2.4228	3.9047	1.0116	1.7494		4.2212
H9	1.9460	2.3767	2.1562	3.0891	0.9844	3.7154	4.3954	4.2212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.087	C1	C2	N6	114.529
C1	O5	H9	110.555	C2	C1	O4	123.135
C2	C1	O5	113.381	C2	N6	H7	119.872
C2	N6	H8	120.334	O3	C2	N6	126.384
O4	C1	O5	123.484	H7	N6	H8	119.794

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

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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