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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	-69.918651
Energy at 298.15K	-69.923669
HF Energy	-69.322709
Nuclear repulsion energy	120.910739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3633	66.00
2	A'	3631	3508	67.21
3	A'	3600	3478	78.79
4	A'	1694	1637	191.95
5	A'	1621	1567	97.58
6	A'	1596	1543	202.96
7	A'	1398	1351	2.66
8	A'	1299	1255	77.87
9	A'	1113	1076	141.31
10	A'	1078	1042	201.00
11	A'	742	717	0.44
12	A'	572	553	67.67
13	A'	514	497	1.27
14	A'	399	386	8.03
15	A'	256	247	11.81
16	A"	760	735	0.56
17	A"	637	615	356.50
18	A"	601	581	6.94
19	A"	578	558	257.03
20	A"	401	388	8.84
21	A"	61	59	7.24

Atom	x (Å)	y (Å)
C1	0.000	0.765
C2	-0.047	-0.800
O3	-1.131	-1.479
O4	1.081	1.441
O5	-1.275	1.337
N6	1.241	-1.344
H7	1.341	-2.358
H8	2.065	-0.743
H9	-1.213	2.328

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5658	2.5127	1.2755	1.3972	2.4468	3.3986	2.5571	1.9789
C2	1.5658		1.2794	2.5096	2.4650	1.3978	2.0862	2.1129	3.3390
O3	2.5127	1.2794		3.6639	2.8195	2.3763	2.6239	3.2804	3.8080
O4	1.2755	2.5096	3.6639		2.3581	2.7900	3.8086	2.3959	2.4596
O5	1.3972	2.4650	2.8195	2.3581		3.6764	4.5272	3.9347	0.9932
N6	2.4468	1.3978	2.3763	2.7900	3.6764		1.0192	1.0201	4.4167
H7	3.3986	2.0862	2.6239	3.8086	4.5272	1.0192		1.7704	5.3372
H8	2.5571	2.1129	3.2804	2.3959	3.9347	1.0201	1.7704		4.4922
H9	1.9789	3.3390	3.8080	2.4596	0.9932	4.4167	5.3372	4.4922

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

using model chemistry: MP2/CEP-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	123.735	C1	C2	N6	111.172
C1	O5	H9	110.619	C2	C1	O4	123.754
C2	C1	O5	112.470	C2	N6	H7	118.495
C2	N6	H8	121.025	O3	C2	N6	125.092
O4	C1	O5	123.776	H7	N6	H8	120.479

	hartrees
Energy at 0K	-69.921357
Energy at 298.15K	-69.926505
Nuclear repulsion energy	121.558025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3625	73.16
2	A'	3592	3471	96.86
3	A'	3571	3451	91.72
4	A'	1700	1643	233.62
5	A'	1651	1595	194.18
6	A'	1614	1560	1.14
7	A'	1396	1349	17.61
8	A'	1252	1210	518.11
9	A'	1138	1100	40.30
10	A'	1094	1057	10.11
11	A'	751	726	21.63
12	A'	585	566	10.49
13	A'	523	505	2.13
14	A'	389	376	4.75
15	A'	254	246	38.45
16	A"	747	722	1.48
17	A"	653	631	334.35
18	A"	626	605	256.72
19	A"	615	594	18.71
20	A"	405	392	8.02
21	A"	103	100	10.40

Atom	x (Å)	y (Å)
C1	0.019	-0.804
C2	0.000	0.771
O3	-1.123	1.402
O4	1.080	-1.495
O5	-1.260	-1.365
N6	1.261	1.343
H7	1.348	2.359
H8	2.092	0.751
H9	-1.956	-0.652

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5743	2.4841	1.2663	1.3977	2.4796	3.4304	2.5911	1.9813
C2	1.5743		1.2885	2.5100	2.4800	1.3845	2.0834	2.0924	2.4190
O3	2.4841	1.2885		3.6399	2.7708	2.3843	2.6500	3.2806	2.2171
O4	1.2663	2.5100	3.6399		2.3444	2.8438	3.8633	2.4635	3.1511
O5	1.3977	2.4800	2.7708	2.3444		3.7000	4.5470	3.9648	0.9959
N6	2.4796	1.3845	2.3843	2.8438	3.7000		1.0197	1.0210	3.7854
H7	3.4304	2.0834	2.6500	3.8633	4.5470	1.0197		1.7717	4.4707
H8	2.5911	2.0924	3.2806	2.4635	3.9648	1.0210	1.7717		4.2848
H9	1.9813	2.4190	2.2171	3.1511	0.9959	3.7854	4.4707	4.2848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	120.062	C1	C2	N6	113.718
C1	O5	H9	110.611	C2	C1	O4	123.803
C2	C1	O5	112.985	C2	N6	H7	119.361
C2	N6	H8	120.132	O3	C2	N6	126.220
O4	C1	O5	123.211	H7	N6	H8	120.506

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

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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