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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	-355.208679
Energy at 298.15K	-355.213948
HF Energy	-354.538507
Nuclear repulsion energy	228.878303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3536	57.76
2	A'	3547	3409	63.87
3	A'	3500	3363	25.75
4	A'	1767	1698	47.59
5	A'	1734	1667	255.92
6	A'	1678	1613	160.39
7	A'	1428	1372	7.26
8	A'	1329	1278	73.76
9	A'	1135	1091	185.81
10	A'	1104	1061	112.95
11	A'	738	710	4.40
12	A'	607	584	66.26
13	A'	534	513	3.09
14	A'	423	407	9.24
15	A'	268	258	10.89
16	A"	827	795	0.04
17	A"	653	628	302.06
18	A"	626	602	79.28
19	A"	575	553	153.74
20	A"	427	410	45.16
21	A"	111	106	4.52

Atom	x (Å)	y (Å)
C1	0.000	0.748
C2	-0.048	-0.797
O3	-1.100	-1.455
O4	1.045	1.407
O5	-1.262	1.288
N6	1.229	-1.283
H7	1.391	-2.283
H8	2.007	-0.634
H9	-1.183	2.280

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5455	2.4621	1.2355	1.3726	2.3743	3.3346	2.4371	1.9361
C2	1.5455		1.2404	2.4599	2.4122	1.3671	2.0686	2.0621	3.2798
O3	2.4621	1.2404		3.5763	2.7476	2.3354	2.6245	3.2138	3.7364
O4	1.2355	2.4599	3.5763		2.3103	2.6963	3.7056	2.2561	2.3935
O5	1.3726	2.4122	2.7476	2.3103		3.5801	4.4481	3.7924	0.9958
N6	2.3743	1.3671	2.3354	2.6963	3.5801		1.0124	1.0134	4.3035
H7	3.3346	2.0686	2.6245	3.7056	4.4481	1.0124		1.7603	5.2391
H8	2.4371	2.0621	3.2138	2.2561	3.7924	1.0134	1.7603		4.3213
H9	1.9361	3.2798	3.7364	2.3935	0.9958	4.3035	5.2391	4.3213

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

using model chemistry: QCISD/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	123.834	C1	C2	N6	109.056
C1	O5	H9	108.617	C2	C1	O4	124.010
C2	C1	O5	111.372	C2	N6	H7	120.021
C2	N6	H8	119.310	O3	C2	N6	127.109
O4	C1	O5	124.618	H7	N6	H8	120.669

	hartrees
Energy at 0K	-355.214213
Energy at 298.15K	-355.219702
Nuclear repulsion energy	230.263519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3519	65.73
2	A'	3532	3395	77.45
3	A'	3404	3272	79.36
4	A'	1808	1737	94.01
5	A'	1737	1669	243.71
6	A'	1676	1611	44.92
7	A'	1410	1355	95.76
8	A'	1341	1289	451.00
9	A'	1177	1131	43.45
10	A'	1121	1077	0.18
11	A'	752	723	12.80
12	A'	629	604	9.78
13	A'	555	533	1.48
14	A'	416	400	5.30
15	A'	278	267	43.18
16	A"	815	784	9.15
17	A"	734	706	195.71
18	A"	663	637	77.78
19	A"	640	615	274.38
20	A"	444	427	0.90
21	A"	153	147	5.96

Atom	x (Å)	y (Å)
C1	0.024	-0.792
C2	0.000	0.758
O3	-1.104	1.352
O4	1.056	-1.462
O5	-1.248	-1.299
N6	1.241	1.290
H7	1.379	2.294
H8	2.036	0.659
H9	-1.869	-0.512

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5504	2.4231	1.2302	1.3693	2.4119	3.3707	2.4807	1.9134
C2	1.5504		1.2538	2.4580	2.4062	1.3499	2.0642	2.0382	2.2598
O3	2.4231	1.2538		3.5474	2.6554	2.3453	2.6555	3.2155	2.0156
O4	1.2302	2.4580	3.5474		2.3099	2.7581	3.7695	2.3359	3.0752
O5	1.3693	2.4062	2.6554	2.3099		3.5915	4.4512	3.8234	1.0022
N6	2.4119	1.3499	2.3453	2.7581	3.5915		1.0133	1.0155	3.5942
H7	3.3707	2.0642	2.6555	3.7695	4.4512	1.0133		1.7623	4.2924
H8	2.4807	2.0382	3.2155	2.3359	3.8234	1.0155	1.7623		4.0767
H9	1.9134	2.2598	2.0156	3.0752	1.0022	3.5942	4.2924	4.0767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.181	C1	C2	N6	112.342
C1	O5	H9	106.549	C2	C1	O4	123.846
C2	C1	O5	110.843	C2	N6	H7	121.076
C2	N6	H8	118.328	O3	C2	N6	128.477
O4	C1	O5	125.311	H7	N6	H8	120.597

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

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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