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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	-70.420786
Energy at 298.15K	-70.425511
HF Energy	-69.509769
Nuclear repulsion energy	123.705149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3577	92.68
2	A'	3712	3524	85.65
3	A'	3618	3435	89.46
4	A'	1811	1719	110.04
5	A'	1785	1695	473.81
6	A'	1622	1540	92.51
7	A'	1449	1376	14.78
8	A'	1326	1259	45.99
9	A'	1200	1140	332.17
10	A'	1089	1034	4.72
11	A'	785	745	6.00
12	A'	598	568	67.89
13	A'	524	497	0.17
14	A'	412	391	4.41
15	A'	264	251	13.45
16	A"	813	772	7.81
17	A"	682	647	148.95
18	A"	630	598	5.09
19	A"	425	404	0.17
20	A"	205	194	297.51
21	A"	27	26	4.38

Atom	x (Å)	y (Å)
C1	0.000	0.762
C2	-0.054	-0.794
O3	-1.115	-1.433
O4	1.053	1.409
O5	-1.239	1.304
N6	1.212	-1.325
H7	1.314	-2.336
H8	2.028	-0.717
H9	-1.100	2.279

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5566	2.4614	1.2361	1.3521	2.4125	3.3652	2.5098	1.8736
C2	1.5566		1.2389	2.4650	2.4096	1.3718	2.0613	2.0828	3.2459
O3	2.4614	1.2389		3.5741	2.7394	2.3292	2.5917	3.2233	3.7114
O4	1.2361	2.4650	3.5741		2.2943	2.7376	3.7541	2.3384	2.3222
O5	1.3521	2.4096	2.7394	2.2943		3.5934	4.4461	3.8412	0.9846
N6	2.4125	1.3718	2.3292	2.7376	3.5934		1.0171	1.0174	4.2808
H7	3.3652	2.0613	2.5917	3.7541	4.4461	1.0171		1.7698	5.2081
H8	2.5098	2.0828	3.2233	2.3384	3.8412	1.0174	1.7698		4.3308
H9	1.8736	3.2459	3.7114	2.3222	0.9846	4.2808	5.2081	4.3308

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	122.998	C1	C2	N6	110.779
C1	O5	H9	105.535	C2	C1	O4	123.523
C2	C1	O5	111.679	C2	N6	H7	118.518
C2	N6	H8	120.598	O3	C2	N6	126.222
O4	C1	O5	124.798	H7	N6	H8	120.883

	hartrees
Energy at 0K	-70.424926
Energy at 298.15K	-70.429977
Nuclear repulsion energy	124.539213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3568	102.85
2	A'	3611	3428	157.87
3	A'	3608	3425	77.07
4	A'	1829	1737	194.17
5	A'	1796	1705	340.04
6	A'	1621	1539	56.32
7	A'	1465	1391	177.57
8	A'	1347	1279	411.43
9	A'	1205	1144	13.95
10	A'	1092	1037	3.94
11	A'	803	763	12.75
12	A'	614	582	11.09
13	A'	536	509	2.48
14	A'	405	384	6.10
15	A'	271	257	38.85
16	A"	806	765	0.01
17	A"	715	679	133.96
18	A"	653	620	5.34
19	A"	439	417	34.28
20	A"	297	282	273.50
21	A"	100	95	0.77

Atom	x (Å)	y (Å)
C1	0.005	-0.802
C2	0.000	0.758
O3	-1.085	1.377
O4	1.035	-1.474
O5	-1.244	-1.313
N6	1.249	1.296
H7	1.358	2.308
H8	2.060	0.681
H9	-1.849	-0.530

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5602	2.4365	1.2299	1.3495	2.4392	3.3914	2.5339	1.8742
C2	1.5602		1.2487	2.4607	2.4158	1.3599	2.0605	2.0616	2.2535
O3	2.4365	1.2487		3.5530	2.6946	2.3348	2.6137	3.2208	2.0546
O4	1.2299	2.4607	3.5530		2.2849	2.7786	3.7958	2.3860	3.0350
O5	1.3495	2.4158	2.6946	2.2849		3.6084	4.4585	3.8587	0.9895
N6	2.4392	1.3599	2.3348	2.7786	3.6084		1.0175	1.0184	3.5961
H7	3.3914	2.0605	2.6137	3.7958	4.4585	1.0175		1.7724	4.2823
H8	2.5339	2.0616	3.2208	2.3860	3.8587	1.0184	1.7724		4.0923
H9	1.8742	2.2535	2.0546	3.0350	0.9895	3.5961	4.2823	4.0923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.911	C1	C2	N6	113.115
C1	O5	H9	105.470	C2	C1	O4	123.317
C2	C1	O5	112.042	C2	N6	H7	119.457
C2	N6	H8	119.493	O3	C2	N6	126.974
O4	C1	O5	124.640	H7	N6	H8	121.050

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)