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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	-357.506633
Energy at 298.15K	-357.511616
HF Energy	-356.537722
Nuclear repulsion energy	231.644096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3554	92.25
2	A'	3684	3471	89.95
3	A'	3631	3421	88.60
4	A'	1843	1737	118.95
5	A'	1819	1714	349.18
6	A'	1637	1542	114.22
7	A'	1473	1388	17.83
8	A'	1354	1275	63.05
9	A'	1210	1140	291.22
10	A'	1114	1050	3.62
11	A'	795	749	6.51
12	A'	610	575	74.36
13	A'	538	507	0.26
14	A'	423	399	4.29
15	A'	276	260	13.91
16	A"	818	771	6.23
17	A"	698	658	160.71
18	A"	646	608	7.17
19	A"	435	410	4.40
20	A"	285	269	290.48
21	A"	62	58	0.18

Atom	x (Å)	y (Å)
C1	0.000	0.748
C2	-0.051	-0.783
O3	-1.101	-1.414
O4	1.041	1.389
O5	-1.227	1.286
N6	1.198	-1.305
H7	1.311	-2.308
H8	2.004	-0.696
H9	-1.093	2.257

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5320	2.4261	1.2222	1.3396	2.3769	3.3257	2.4705	1.8635
C2	1.5320		1.2253	2.4309	2.3798	1.3535	2.0446	2.0570	3.2140
O3	2.4261	1.2253		3.5275	2.7024	2.3020	2.5727	3.1875	3.6707
O4	1.2222	2.4309	3.5275		2.2699	2.6984	3.7073	2.2971	2.3039
O5	1.3396	2.3798	2.7024	2.2699		3.5485	4.3998	3.7907	0.9804
N6	2.3769	1.3535	2.3020	2.6984	3.5485		1.0100	1.0102	4.2353
H7	3.3257	2.0446	2.5727	3.7073	4.3998	1.0100		1.7552	5.1598
H8	2.4705	2.0570	3.1875	2.2971	3.7907	1.0102	1.7552		4.2799
H9	1.8635	3.2140	3.6707	2.3039	0.9804	4.2353	5.1598	4.2799

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

using model chemistry: MP2=FULL/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.874	C1	C2	N6	110.768
C1	O5	H9	105.840	C2	C1	O4	123.532
C2	C1	O5	111.765	C2	N6	H7	119.070
C2	N6	H8	120.283	O3	C2	N6	126.357
O4	C1	O5	124.703	H7	N6	H8	120.647

	hartrees
Energy at 0K	-357.512187
Energy at 298.15K	-357.517450
Nuclear repulsion energy	233.020717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3759	3542	101.85
2	A'	3619	3410	104.54
3	A'	3551	3345	140.97
4	A'	1865	1757	178.83
5	A'	1831	1725	245.29
6	A'	1636	1542	68.08
7	A'	1490	1403	204.54
8	A'	1379	1299	384.84
9	A'	1240	1168	5.94
10	A'	1118	1054	4.50
11	A'	816	769	12.06
12	A'	629	593	12.37
13	A'	554	522	2.18
14	A'	417	393	7.12
15	A'	286	269	39.87
16	A"	803	756	9.88
17	A"	754	710	118.19
18	A"	673	634	5.99
19	A"	459	433	102.55
20	A"	364	343	212.32
21	A"	115	109	2.83

Atom	x (Å)	y (Å)
C1	0.009	-0.790
C2	0.000	0.745
O3	-1.078	1.349
O4	1.030	-1.453
O5	-1.229	-1.289
N6	1.230	1.281
H7	1.346	2.285
H8	2.034	0.667
H9	-1.825	-0.502

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5347	2.3995	1.2170	1.3351	2.4034	3.3524	2.4940	1.8568
C2	1.5347		1.2358	2.4269	2.3767	1.3413	2.0450	2.0353	2.2104
O3	2.3995	1.2358		3.5063	2.6430	2.3086	2.5979	3.1856	1.9965
O4	1.2170	2.4269	3.5063		2.2645	2.7408	3.7507	2.3453	3.0090
O5	1.3351	2.3767	2.6430	2.2645		3.5567	4.4049	3.8041	0.9876
N6	2.4034	1.3413	2.3086	2.7408	3.5567		1.0106	1.0117	3.5369
H7	3.3524	2.0450	2.5979	3.7507	4.4049	1.0106		1.7580	4.2214
H8	2.4940	2.0353	3.1856	2.3453	3.8041	1.0117	1.7580		4.0320
H9	1.8568	2.2104	1.9965	3.0090	0.9876	3.5369	4.2214	4.0320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.626	C1	C2	N6	113.200
C1	O5	H9	105.159	C2	C1	O4	123.354
C2	C1	O5	111.632	C2	N6	H7	120.147
C2	N6	H8	119.093	O3	C2	N6	127.174
O4	C1	O5	125.014	H7	N6	H8	120.760

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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