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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	-355.208277
Energy at 298.15K	-355.213598
HF Energy	-354.536558
Nuclear repulsion energy	228.668312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3539	67.64
2	A'	3566	3404	71.20
3	A'	3504	3346	38.63
4	A'	1746	1667	130.60
5	A'	1706	1629	109.15
6	A'	1665	1589	153.80
7	A'	1426	1362	8.75
8	A'	1332	1271	77.05
9	A'	1126	1075	195.54
10	A'	1100	1050	98.09
11	A'	741	707	3.75
12	A'	608	580	61.67
13	A'	537	513	3.62
14	A'	425	406	9.27
15	A'	269	257	11.06
16	A"	839	801	0.08
17	A"	668	638	273.81
18	A"	641	612	52.91
19	A"	579	553	188.49
20	A"	431	412	50.99
21	A"	115	110	4.50

Atom	x (Å)	y (Å)
C1	0.000	0.744
C2	-0.047	-0.794
O3	-1.102	-1.461
O4	1.047	1.415
O5	-1.266	1.277
N6	1.233	-1.275
H7	1.399	-2.273
H8	2.005	-0.621
H9	-1.186	2.270

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5385	2.4648	1.2434	1.3736	2.3661	3.3256	2.4260	1.9327
C2	1.5385		1.2478	2.4645	2.4026	1.3676	2.0685	2.0597	3.2685
O3	2.4648	1.2478		3.5896	2.7426	2.3417	2.6287	3.2184	3.7319
O4	1.2434	2.4645	3.5896		2.3172	2.6965	3.7045	2.2501	2.3914
O5	1.3736	2.4026	2.7426	2.3172		3.5719	4.4387	3.7821	0.9964
N6	2.3661	1.3676	2.3417	2.6965	3.5719		1.0113	1.0124	4.2921
H7	3.3256	2.0685	2.6287	3.7045	4.4387	1.0113		1.7599	5.2269
H8	2.4260	2.0597	3.2184	2.2501	3.7821	1.0124	1.7599		4.3063
H9	1.9327	3.2685	3.7319	2.3914	0.9964	4.2921	5.2269	4.3063

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

using model chemistry: MP2=FULL/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	124.081	C1	C2	N6	108.871
C1	O5	H9	108.221	C2	C1	O4	124.393
C2	C1	O5	111.063	C2	N6	H7	120.057
C2	N6	H8	119.109	O3	C2	N6	127.048
O4	C1	O5	124.544	H7	N6	H8	120.834

	hartrees
Energy at 0K	-355.213798
Energy at 298.15K	-355.219334
Nuclear repulsion energy	230.090320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3522	76.63
2	A'	3549	3389	86.54
3	A'	3371	3218	95.18
4	A'	1761	1681	79.16
5	A'	1746	1667	199.14
6	A'	1666	1590	36.53
7	A'	1407	1343	91.84
8	A'	1337	1277	456.10
9	A'	1176	1123	30.10
10	A'	1116	1066	1.18
11	A'	755	721	13.90
12	A'	631	603	7.89
13	A'	558	533	1.20
14	A'	418	399	5.67
15	A'	279	266	43.75
16	A"	826	788	11.93
17	A"	762	727	164.81
18	A"	672	642	33.29
19	A"	636	607	327.10
20	A"	448	428	2.77
21	A"	158	151	5.68

Atom	x (Å)	y (Å)
C1	0.024	-0.790
C2	0.000	0.754
O3	-1.108	1.356
O4	1.059	-1.470
O5	-1.251	-1.289
N6	1.243	1.284
H7	1.385	2.286
H8	2.032	0.646
H9	-1.859	-0.488

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5445	2.4260	1.2386	1.3686	2.4058	3.3640	2.4691	1.9061
C2	1.5445		1.2608	2.4632	2.3955	1.3509	2.0653	2.0348	2.2356
O3	2.4260	1.2608		3.5608	2.6484	2.3518	2.6611	3.2191	1.9911
O4	1.2386	2.4632	3.5608		2.3171	2.7597	3.7697	2.3288	3.0781
O5	1.3686	2.3955	2.6484	2.3171		3.5829	4.4416	3.8107	1.0047
N6	2.4058	1.3509	2.3518	2.7597	3.5829		1.0121	1.0147	3.5720
H7	3.3640	2.0653	2.6611	3.7697	4.4416	1.0121		1.7626	4.2684
H8	2.4691	2.0348	3.2191	2.3288	3.8107	1.0147	1.7626		4.0525
H9	1.9061	2.2356	1.9911	3.0781	1.0047	3.5720	4.2684	4.0525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.378	C1	C2	N6	112.211
C1	O5	H9	105.839	C2	C1	O4	124.151
C2	C1	O5	110.489	C2	N6	H7	121.186
C2	N6	H8	117.974	O3	C2	N6	128.411
O4	C1	O5	125.360	H7	N6	H8	120.841

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

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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