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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	-355.197658
Energy at 298.15K	-355.202964
HF Energy	-354.536499
Nuclear repulsion energy	228.644660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3526	67.58
2	A'	3565	3392	71.12
3	A'	3504	3333	38.54
4	A'	1745	1660	130.54
5	A'	1706	1622	108.99
6	A'	1664	1583	153.96
7	A'	1426	1357	8.72
8	A'	1332	1267	76.98
9	A'	1126	1071	194.53
10	A'	1100	1046	99.29
11	A'	741	705	3.71
12	A'	608	578	61.68
13	A'	537	511	3.61
14	A'	425	404	9.27
15	A'	269	256	11.07
16	A"	839	798	0.08
17	A"	668	636	271.79
18	A"	641	610	53.30
19	A"	578	550	189.72
20	A"	431	410	51.41
21	A"	115	110	4.49

Atom	x (Å)	y (Å)
C1	0.000	0.744
C2	-0.047	-0.794
O3	-1.102	-1.461
O4	1.047	1.415
O5	-1.266	1.277
N6	1.233	-1.275
H7	1.399	-2.273
H8	2.006	-0.621
H9	-1.186	2.270

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5387	2.4651	1.2434	1.3738	2.3663	3.3259	2.4262	1.9328
C2	1.5387		1.2479	2.4648	2.4029	1.3678	2.0687	2.0599	3.2688
O3	2.4651	1.2479		3.5900	2.7428	2.3420	2.6290	3.2187	3.7321
O4	1.2434	2.4648	3.5900		2.3175	2.6968	3.7048	2.2503	2.3916
O5	1.3738	2.4029	2.7428	2.3175		3.5723	4.4391	3.7825	0.9965
N6	2.3663	1.3678	2.3420	2.6968	3.5723		1.0114	1.0124	4.2924
H7	3.3259	2.0687	2.6290	3.7048	4.4391	1.0114		1.7600	5.2273
H8	2.4262	2.0599	3.2187	2.2503	3.7825	1.0124	1.7600		4.3066
H9	1.9328	3.2688	3.7321	2.3916	0.9965	4.2924	5.2273	4.3066

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

using model chemistry: MP2/3-21G*

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	124.080	C1	C2	N6	108.866
C1	O5	H9	108.209	C2	C1	O4	124.394
C2	C1	O5	111.056	C2	N6	H7	120.053
C2	N6	H8	119.110	O3	C2	N6	127.054
O4	C1	O5	124.549	H7	N6	H8	120.837

	hartrees
Energy at 0K	-355.203172
Energy at 298.15K	-355.208694
Nuclear repulsion energy	230.065793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3509	76.57
2	A'	3549	3376	86.45
3	A'	3370	3206	95.07
4	A'	1760	1675	78.90
5	A'	1745	1660	199.49
6	A'	1666	1584	36.22
7	A'	1407	1338	92.28
8	A'	1337	1272	455.56
9	A'	1176	1119	30.36
10	A'	1116	1062	1.16
11	A'	755	718	13.90
12	A'	631	600	7.90
13	A'	558	531	1.20
14	A'	418	397	5.66
15	A'	279	265	43.74
16	A"	826	786	11.69
17	A"	762	724	164.93
18	A"	672	639	31.56
19	A"	635	604	328.91
20	A"	448	426	2.85
21	A"	158	150	5.67

Atom	x (Å)	y (Å)
C1	0.024	-0.790
C2	0.000	0.754
O3	-1.108	1.356
O4	1.059	-1.470
O5	-1.251	-1.289
N6	1.243	1.284
H7	1.386	2.286
H8	2.032	0.646
H9	-1.859	-0.488

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5447	2.4263	1.2387	1.3688	2.4061	3.3643	2.4693	1.9062
C2	1.5447		1.2609	2.4635	2.3958	1.3511	2.0654	2.0350	2.2358
O3	2.4263	1.2609		3.5612	2.6487	2.3521	2.6614	3.2194	1.9913
O4	1.2387	2.4635	3.5612		2.3174	2.7599	3.7700	2.3290	3.0784
O5	1.3688	2.3958	2.6487	2.3174		3.5833	4.4421	3.8111	1.0048
N6	2.4061	1.3511	2.3521	2.7599	3.5833		1.0121	1.0147	3.5723
H7	3.3643	2.0654	2.6614	3.7700	4.4421	1.0121		1.7627	4.2688
H8	2.4693	2.0350	3.2194	2.3290	3.8111	1.0147	1.7627		4.0528
H9	1.9062	2.2358	1.9913	3.0784	1.0048	3.5723	4.2688	4.0528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.378	C1	C2	N6	112.206
C1	O5	H9	105.832	C2	C1	O4	124.150
C2	C1	O5	110.487	C2	N6	H7	121.182
C2	N6	H8	117.974	O3	C2	N6	128.416
O4	C1	O5	125.363	H7	N6	H8	120.844

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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