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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	-357.043694
Energy at 298.15K	-357.048830
HF Energy	-356.361262
Nuclear repulsion energy	227.780655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3598	59.60
2	A'	3602	3471	54.25
3	A'	3597	3466	69.24
4	A'	1732	1669	82.33
5	A'	1680	1618	418.57
6	A'	1676	1615	51.65
7	A'	1444	1392	0.28
8	A'	1350	1301	73.23
9	A'	1147	1105	226.62
10	A'	1113	1073	83.78
11	A'	764	736	1.69
12	A'	605	583	75.53
13	A'	528	509	1.67
14	A'	421	405	6.58
15	A'	276	266	12.43
16	A"	755	727	0.02
17	A"	645	621	411.77
18	A"	602	581	6.83
19	A"	573	552	219.92
20	A"	409	394	13.65
21	A"	62	59	6.25

Atom	x (Å)	y (Å)
C1	0.000	0.751
C2	-0.044	-0.788
O3	-1.116	-1.438
O4	1.064	1.404
O5	-1.248	1.323
N6	1.213	-1.331
H7	1.312	-2.337
H8	2.036	-0.742
H9	-1.175	2.304

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5390	2.4568	1.2486	1.3733	2.4095	3.3548	2.5248	1.9477
C2	1.5390		1.2541	2.4559	2.4302	1.3696	2.0586	2.0804	3.2922
O3	2.4568	1.2541		3.5820	2.7641	2.3320	2.5890	3.2282	3.7426
O4	1.2486	2.4559	3.5820		2.3137	2.7393	3.7495	2.3563	2.4129
O5	1.3733	2.4302	2.7641	2.3137		3.6199	4.4665	3.8798	0.9839
N6	2.4095	1.3696	2.3320	2.7393	3.6199		1.0109	1.0117	4.3495
H7	3.3548	2.0586	2.5890	3.7495	4.4665	1.0109		1.7517	5.2653
H8	2.5248	2.0804	3.2282	2.3563	3.8798	1.0117	1.7517		4.4261
H9	1.9477	3.2922	3.7426	2.4129	0.9839	4.3495	5.2653	4.4261

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

using model chemistry: QCISD/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	122.863	C1	C2	N6	111.740
C1	O5	H9	110.344	C2	C1	O4	123.193
C2	C1	O5	112.997	C2	N6	H7	118.952
C2	N6	H8	121.038	O3	C2	N6	125.396
O4	C1	O5	123.811	H7	N6	H8	120.009

	hartrees
Energy at 0K	-357.047567
Energy at 298.15K	-357.052858
Nuclear repulsion energy	228.849701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3586	66.30
2	A'	3586	3456	86.94
3	A'	3537	3408	86.06
4	A'	1760	1696	77.17
5	A'	1715	1653	363.46
6	A'	1662	1602	32.50
7	A'	1437	1385	21.64
8	A'	1311	1264	506.36
9	A'	1188	1145	39.00
10	A'	1121	1081	0.03
11	A'	777	749	15.73
12	A'	616	593	13.15
13	A'	542	522	1.94
14	A'	413	398	5.06
15	A'	278	268	39.14
16	A"	725	699	28.81
17	A"	671	646	293.44
18	A"	637	614	285.42
19	A"	620	597	27.85
20	A"	412	397	3.98
21	A"	109	105	9.20

Atom	x (Å)	y (Å)
C1	0.025	-0.790
C2	0.000	0.754
O3	-1.115	1.353
O4	1.072	-1.454
O5	-1.230	-1.348
N6	1.226	1.334
H7	1.306	2.342
H8	2.061	0.760
H9	-1.917	-0.638

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5443	2.4269	1.2404	1.3730	2.4395	3.3837	2.5587	1.9476
C2	1.5443		1.2653	2.4548	2.4353	1.3557	2.0557	2.0606	2.3693
O3	2.4269	1.2653		3.5583	2.7032	2.3403	2.6146	3.2301	2.1469
O4	1.2404	2.4548	3.5583		2.3046	2.7918	3.8031	2.4246	3.0986
O5	1.3730	2.4353	2.7032	2.3046		3.6358	4.4770	3.9077	0.9876
N6	2.4395	1.3557	2.3403	2.7918	3.6358		1.0116	1.0129	3.7100
H7	3.3837	2.0557	2.6146	3.8031	4.4770	1.0116		1.7528	4.3895
H8	2.5587	2.0606	3.2301	2.4246	3.9077	1.0129	1.7528		4.2162
H9	1.9476	2.3693	2.1469	3.0986	0.9876	3.7100	4.3895	4.2162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.165	C1	C2	N6	114.383
C1	O5	H9	110.111	C2	C1	O4	123.289
C2	C1	O5	113.055	C2	N6	H7	119.843
C2	N6	H8	120.215	O3	C2	N6	126.452
O4	C1	O5	123.656	H7	N6	H8	119.941

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

using model chemistry: QCISD/6-31G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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