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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	-70.487771
Energy at 298.15K	-70.492756
HF Energy	-69.521877
Nuclear repulsion energy	124.156259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3563	71.99
2	A	3701	3527	79.40
3	A	3593	3424	69.53
4	A	1782	1698	97.45
5	A	1758	1675	470.36
6	A	1636	1559	85.87
7	A	1440	1372	11.51
8	A	1325	1263	42.72
9	A	1195	1138	319.17
10	A	1102	1050	9.77
11	A	793	755	7.59
12	A	779	742	4.82
13	A	668	637	146.77
14	A	618	589	46.42
15	A	592	564	44.99
16	A	530	505	7.50
17	A	421	401	126.03
18	A	410	391	8.08
19	A	371	354	159.73
20	A	262	249	12.84
21	A	58	56	5.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.731	0.183	-0.012
C2	-0.755	-0.260	-0.012
O3	-1.104	-1.438	-0.103
O4	1.088	1.356	-0.111
O5	1.570	-0.869	0.100
N6	-1.585	0.819	0.139
H7	-2.576	0.663	-0.004
H8	-1.205	1.749	0.009
H9	2.473	-0.487	0.081

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5506	2.4506	1.2296	1.3504	2.4066	3.3418	2.4902	1.8685
C2	1.5506		1.2323	2.4528	2.4056	1.3698	2.0418	2.0590	3.2368
O3	2.4506	1.2323		3.5513	2.7410	2.3205	2.5676	3.1909	3.7055
O4	1.2296	2.4528	3.5513		2.2865	2.7378	3.7303	2.3295	2.3135
O5	1.3504	2.4056	2.7410	2.2865		3.5782	4.4210	3.8161	0.9807
N6	2.4066	1.3698	2.3205	2.7378	3.5782		1.0132	1.0132	4.2632
H7	3.3418	2.0418	2.5676	3.7303	4.4210	1.0132		1.7490	5.1788
H8	2.4902	2.0590	3.1909	2.3295	3.8161	1.0132	1.7490		4.3049
H9	1.8685	3.2368	3.7055	2.3135	0.9807	4.2632	5.1788	4.3049

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

using model chemistry: MP2/CEP-121G*

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	123.020	C1	C2	N6	110.833
C1	O5	H9	105.463	C2	C1	O4	123.410
C2	C1	O5	111.850	C2	N6	H7	117.141
C2	N6	H8	118.793	O3	C2	N6	126.121
O4	C1	O5	124.738	H7	N6	H8	119.334

	hartrees
Energy at 0K	-70.492412
Energy at 298.15K	-70.497260
Nuclear repulsion energy	125.072357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3572	89.90
2	A'	3598	3428	105.84
3	A'	3587	3418	119.07
4	A'	1802	1717	190.19
5	A'	1769	1686	342.96
6	A'	1627	1550	49.29
7	A'	1461	1392	189.05
8	A'	1350	1286	378.06
9	A'	1203	1146	23.31
10	A'	1095	1044	2.13
11	A'	798	760	12.42
12	A'	616	587	12.62
13	A'	538	513	2.48
14	A'	404	385	6.64
15	A'	271	258	37.96
16	A"	781	744	3.91
17	A"	714	681	123.24
18	A"	647	617	7.04
19	A"	418	398	24.38
20	A"	208	198	257.06
21	A"	59	56	11.19

Atom	x (Å)	y (Å)
C1	0.009	-0.799
C2	0.000	0.754
O3	-1.082	1.367
O4	1.034	-1.468
O5	-1.239	-1.307
N6	1.240	1.296
H7	1.346	2.302
H8	2.049	0.686
H9	-1.839	-0.524

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5530	2.4250	1.2237	1.3473	2.4293	3.3771	2.5234	1.8679
C2	1.5530		1.2433	2.4505	2.4049	1.3530	2.0514	2.0504	2.2394
O3	2.4250	1.2433		3.5370	2.6788	2.3229	2.6016	3.2042	2.0371
O4	1.2237	2.4505	3.5370		2.2781	2.7707	3.7828	2.3811	3.0234
O5	1.3473	2.4049	2.6788	2.2781		3.5942	4.4395	3.8450	0.9864
N6	2.4293	1.3530	2.3229	2.7707	3.5942		1.0124	1.0130	3.5763
H7	3.3771	2.0514	2.6016	3.7828	4.4395	1.0124		1.7627	4.2580
H8	2.5234	2.0504	3.2042	2.3811	3.8450	1.0130	1.7627		4.0720
H9	1.8679	2.2394	2.0371	3.0234	0.9864	3.5763	4.2580	4.0720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.865	C1	C2	N6	113.250
C1	O5	H9	105.289	C2	C1	O4	123.459
C2	C1	O5	111.838	C2	N6	H7	119.580
C2	N6	H8	119.437	O3	C2	N6	126.885
O4	C1	O5	124.703	H7	N6	H8	120.983

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

using model chemistry: MP2/CEP-121G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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