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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	-357.985431
Energy at 298.15K	-357.990534
HF Energy	-356.686513
Nuclear repulsion energy	233.431401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3595	99.30
2	A'	3779	3587	95.35
3	A'	3643	3458	76.11
4	A'	1824	1732	150.73
5	A'	1806	1715	371.78
6	A'	1617	1535	101.05
7	A'	1457	1384	22.27
8	A'	1338	1270	68.80
9	A'	1193	1133	270.02
10	A'	1097	1041	2.85
11	A'	794	754	6.77
12	A'	615	584	69.05
13	A'	536	509	0.17
14	A'	421	400	3.96
15	A'	275	261	14.34
16	A"	855	812	4.35
17	A"	687	652	110.67
18	A"	646	613	23.23
19	A"	448	425	4.72
20	A"	321	305	194.72
21	A"	71	67	3.25

Atom	x (Å)	y (Å)
C1	0.000	0.745
C2	-0.053	-0.780
O3	-1.094	-1.404
O4	1.033	1.374
O5	-1.216	1.282
N6	1.189	-1.297
H7	1.308	-2.291
H8	1.978	-0.679
H9	-1.080	2.241

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5263	2.4112	1.2096	1.3291	2.3629	3.3058	2.4371	1.8451
C2	1.5263		1.2130	2.4131	2.3676	1.3454	2.0332	2.0335	3.1910
O3	2.4112	1.2130		3.4988	2.6887	2.2853	2.5599	3.1558	3.6446
O4	1.2096	2.4131	3.4988		2.2506	2.6759	3.6760	2.2604	2.2840
O5	1.3291	2.3676	2.6887	2.2506		3.5263	4.3744	3.7476	0.9682
N6	2.3629	1.3454	2.2853	2.6759	3.5263		1.0013	1.0019	4.2031
H7	3.3058	2.0332	2.5599	3.6760	4.3744	1.0013		1.7461	5.1226
H8	2.4371	2.0335	3.1558	2.2604	3.7476	1.0019	1.7461		4.2282
H9	1.8451	3.1910	3.6446	2.2840	0.9682	4.2031	5.1226	4.2282

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

using model chemistry: MP2=FULL/cc-pVTZ

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	122.925	C1	C2	N6	110.581
C1	O5	H9	105.797	C2	C1	O4	123.352
C2	C1	O5	111.838	C2	N6	H7	119.364
C2	N6	H8	119.344	O3	C2	N6	126.494
O4	C1	O5	124.810	H7	N6	H8	121.291

	hartrees
Energy at 0K	-357.992367
Energy at 298.15K	-357.997743
Nuclear repulsion energy	235.010944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3584	104.48
2	A'	3632	3448	98.46
3	A'	3607	3424	152.42
4	A'	1855	1761	239.66
5	A'	1810	1718	258.22
6	A'	1620	1538	59.48
7	A'	1473	1398	167.06
8	A'	1363	1294	372.34
9	A'	1233	1170	4.88
10	A'	1103	1047	3.39
11	A'	820	779	10.82
12	A'	638	606	11.75
13	A'	553	525	1.90
14	A'	412	391	7.77
15	A'	277	263	42.93
16	A"	854	811	0.04
17	A"	782	743	92.12
18	A"	678	643	2.36
19	A"	480	456	87.63
20	A"	386	366	131.76
21	A"	121	114	6.01

Atom	x (Å)	y (Å)
C1	0.010	-0.786
C2	0.000	0.740
O3	-1.068	1.336
O4	1.018	-1.445
O5	-1.222	-1.273
N6	1.222	1.272
H7	1.343	2.266
H8	2.010	0.650
H9	-1.792	-0.480

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5264	2.3809	1.2044	1.3246	2.3884	3.3308	2.4627	1.8284
C2	1.5264		1.2236	2.4109	2.3550	1.3328	2.0328	2.0121	2.1680
O3	2.3809	1.2236		3.4773	2.6141	2.2915	2.5843	3.1541	1.9549
O4	1.2044	2.4109	3.4773		2.2465	2.7247	3.7257	2.3187	2.9719
O5	1.3246	2.3550	2.6141	2.2465		3.5284	4.3709	3.7611	0.9776
N6	2.3884	1.3328	2.2915	2.7247	3.5284		1.0018	1.0034	3.4863
H7	3.3308	2.0328	2.5843	3.7257	4.3709	1.0018		1.7482	4.1675
H8	2.4627	2.0121	3.1541	2.3187	3.7611	1.0034	1.7482		3.9669
H9	1.8284	2.1680	1.9549	2.9719	0.9776	3.4863	4.1675	3.9669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.544	C1	C2	N6	113.132
C1	O5	H9	104.148	C2	C1	O4	123.550
C2	C1	O5	111.190	C2	N6	H7	120.423
C2	N6	H8	118.237	O3	C2	N6	127.323
O4	C1	O5	125.260	H7	N6	H8	121.339

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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