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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	-357.504773
Energy at 298.15K	-357.509763
HF Energy	-356.541492
Nuclear repulsion energy	232.686183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3798	3564	87.41
2	A'	3765	3533	84.03
3	A'	3668	3442	87.06
4	A'	1924	1806	2.02
5	A'	1905	1788	600.30
6	A'	1663	1560	129.77
7	A'	1505	1412	22.68
8	A'	1379	1294	63.71
9	A'	1253	1176	325.00
10	A'	1140	1070	3.39
11	A'	814	764	8.92
12	A'	626	587	82.19
13	A'	549	515	0.17
14	A'	430	404	3.91
15	A'	281	264	14.43
16	A"	833	782	6.19
17	A"	687	645	167.66
18	A"	635	596	13.89
19	A"	442	415	3.93
20	A"	268	251	299.51
21	A"	52	49	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.754
C2	-0.055	-0.785
O3	-1.099	-1.400
O4	1.039	1.372
O5	-1.215	1.293
N6	1.191	-1.310
H7	1.298	-2.313
H8	2.003	-0.712
H9	-1.104	2.259

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5401	2.4183	1.2089	1.3292	2.3835	3.3306	2.4823	1.8663
C2	1.5401		1.2114	2.4187	2.3797	1.3526	2.0413	2.0594	3.2195
O3	2.4183	1.2114		3.5008	2.6955	2.2917	2.5651	3.1771	3.6592
O4	1.2089	2.4187	3.5008		2.2555	2.6868	3.6943	2.2965	2.3190
O5	1.3292	2.3797	2.6955	2.2555		3.5450	4.3955	3.7916	0.9726
N6	2.3835	1.3526	2.2917	2.6868	3.5450		1.0084	1.0083	4.2435
H7	3.3306	2.0413	2.5651	3.6943	4.3955	1.0084		1.7490	5.1647
H8	2.4823	2.0594	3.1771	2.2965	3.7916	1.0083	1.7490		4.2988
H9	1.8663	3.2195	3.6592	2.3190	0.9726	4.2435	5.1647	4.2988

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

using model chemistry: MP3=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	122.574	C1	C2	N6	110.803
C1	O5	H9	107.334	C2	C1	O4	122.800
C2	C1	O5	111.855	C2	N6	H7	118.959
C2	N6	H8	120.757	O3	C2	N6	126.623
O4	C1	O5	125.345	H7	N6	H8	120.284

	hartrees
Energy at 0K	-357.510397
Energy at 298.15K	-357.515696
HF Energy	-356.545869
Nuclear repulsion energy	234.024752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3552	95.86
2	A'	3661	3435	169.14
3	A'	3656	3430	65.12
4	A'	1957	1836	200.45
5	A'	1889	1772	363.33
6	A'	1667	1564	78.02
7	A'	1523	1429	224.12
8	A'	1404	1318	414.01
9	A'	1273	1195	8.54
10	A'	1143	1073	4.52
11	A'	838	786	11.36
12	A'	643	603	16.57
13	A'	565	530	2.66
14	A'	426	400	7.15
15	A'	291	273	39.29
16	A"	816	765	1.50
17	A"	736	691	135.92
18	A"	668	627	6.76
19	A"	470	441	103.92
20	A"	357	335	225.76
21	A"	111	104	2.86

Atom	x (Å)	y (Å)
C1	0.003	-0.793
C2	0.000	0.749
O3	-1.063	1.351
O4	1.014	-1.447
O5	-1.226	-1.291
N6	1.233	1.278
H7	1.348	2.281
H8	2.040	0.672
H9	-1.841	-0.533

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5420	2.3946	1.2035	1.3260	2.4090	3.3553	2.5089	1.8629
C2	1.5420		1.2214	2.4184	2.3798	1.3416	2.0407	2.0412	2.2436
O3	2.3946	1.2214		3.4842	2.6473	2.2963	2.5837	3.1757	2.0388
O4	1.2035	2.4184	3.4842		2.2449	2.7341	3.7426	2.3543	2.9978
O5	1.3260	2.3798	2.6473	2.2449		3.5562	4.4027	3.8102	0.9766
N6	2.4090	1.3416	2.2963	2.7341	3.5562		1.0090	1.0095	3.5681
H7	3.3553	2.0407	2.5837	3.7426	4.4027	1.0090		1.7510	4.2534
H8	2.5089	2.0412	3.1757	2.3543	3.8102	1.0095	1.7510		4.0640
H9	1.8629	2.2436	2.0388	2.9978	0.9766	3.5681	4.2534	4.0640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.670	C1	C2	N6	113.130
C1	O5	H9	107.026	C2	C1	O4	123.019
C2	C1	O5	111.934	C2	N6	H7	119.825
C2	N6	H8	119.833	O3	C2	N6	127.200
O4	C1	O5	125.047	H7	N6	H8	120.342

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

using model chemistry: MP3=FULL/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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