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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	-355.191631
Energy at 298.15K	-355.196950
HF Energy	-354.540698
Nuclear repulsion energy	229.644532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3602	58.28
2	A'	3575	3476	66.67
3	A'	3548	3450	26.62
4	A'	1810	1760	58.23
5	A'	1791	1742	266.63
6	A'	1696	1649	145.74
7	A'	1447	1407	8.36
8	A'	1345	1307	78.32
9	A'	1155	1123	231.37
10	A'	1123	1092	94.18
11	A'	754	733	5.59
12	A'	619	601	66.60
13	A'	543	528	2.74
14	A'	430	418	8.75
15	A'	273	265	10.89
16	A"	839	816	0.04
17	A"	648	630	309.81
18	A"	616	599	82.87
19	A"	569	553	151.41
20	A"	432	420	51.11
21	A"	112	109	4.20

Atom	x (Å)	y (Å)
C1	0.000	0.746
C2	-0.047	-0.793
O3	-1.096	-1.444
O4	1.041	1.400
O5	-1.256	1.287
N6	1.225	-1.287
H7	1.380	-2.286
H8	2.007	-0.646
H9	-1.182	2.277

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5401	2.4495	1.2292	1.3674	2.3736	3.3315	2.4432	1.9342
C2	1.5401		1.2346	2.4483	2.4057	1.3646	2.0654	2.0601	3.2731
O3	2.4495	1.2346		3.5577	2.7358	2.3264	2.6153	3.2048	3.7221
O4	1.2292	2.4483	3.5577		2.2997	2.6932	3.7017	2.2630	2.3900
O5	1.3674	2.4057	2.7358	2.2997		3.5748	4.4401	3.7931	0.9927
N6	2.3736	1.3646	2.3264	2.6932	3.5748		1.0111	1.0116	4.3007
H7	3.3315	2.0654	2.6153	3.7017	4.4401	1.0111		1.7560	5.2332
H8	2.4432	2.0601	3.2048	2.2630	3.7931	1.0116	1.7560		4.3267
H9	1.9342	3.2731	3.7221	2.3900	0.9927	4.3007	5.2332	4.3267

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

using model chemistry: CCD/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	123.593	C1	C2	N6	109.455
C1	O5	H9	109.043	C2	C1	O4	123.893
C2	C1	O5	111.528	C2	N6	H7	120.037
C2	N6	H8	119.477	O3	C2	N6	126.952
O4	C1	O5	124.578	H7	N6	H8	120.486

	hartrees
Energy at 0K	-355.196977
Energy at 298.15K	-355.202511
Nuclear repulsion energy	230.960650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3585	65.69
2	A'	3559	3460	81.42
3	A'	3473	3377	76.77
4	A'	1849	1798	104.45
5	A'	1788	1738	227.55
6	A'	1696	1649	80.21
7	A'	1426	1387	80.91
8	A'	1350	1312	486.47
9	A'	1202	1168	43.69
10	A'	1138	1107	0.84
11	A'	768	747	14.00
12	A'	639	621	10.40
13	A'	563	548	1.67
14	A'	422	410	5.12
15	A'	282	274	42.84
16	A"	827	804	6.26
17	A"	715	695	220.55
18	A"	656	638	79.51
19	A"	639	622	266.95
20	A"	451	438	1.18
21	A"	152	148	5.82

Atom	x (Å)	y (Å)
C1	0.021	-0.789
C2	0.000	0.756
O3	-1.096	1.349
O4	1.049	-1.455
O5	-1.244	-1.301
N6	1.238	1.289
H7	1.375	2.292
H8	2.035	0.662
H9	-1.874	-0.527

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5458	2.4128	1.2247	1.3643	2.4087	3.3654	2.4828	1.9127
C2	1.5458		1.2464	2.4476	2.4043	1.3480	2.0610	2.0373	2.2715
O3	2.4128	1.2464		3.5307	2.6546	2.3354	2.6447	3.2059	2.0316
O4	1.2247	2.4476	3.5307		2.2976	2.7507	3.7611	2.3359	3.0663
O5	1.3643	2.4043	2.6546	2.2976		3.5875	4.4459	3.8218	0.9978
N6	2.4087	1.3480	2.3354	2.7507	3.5875		1.0120	1.0138	3.6035
H7	3.3654	2.0610	2.6447	3.7611	4.4459	1.0120		1.7582	4.3014
H8	2.4828	2.0373	3.2059	2.3359	3.8218	1.0138	1.7582		4.0860
H9	1.9127	2.2715	2.0316	3.0663	0.9978	3.6035	4.3014	4.0860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.183	C1	C2	N6	112.501
C1	O5	H9	107.122	C2	C1	O4	123.710
C2	C1	O5	111.263	C2	N6	H7	121.025
C2	N6	H8	118.537	O3	C2	N6	128.315
O4	C1	O5	125.026	H7	N6	H8	120.438

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

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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