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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	-357.514532
Energy at 298.15K
HF Energy	-356.556435
Nuclear repulsion energy	232.646151

Atom	x (Å)	y (Å)
C1	0.000	0.756
C2	-0.055	-0.785
O3	-1.099	-1.401
O4	1.040	1.373
O5	-1.216	1.294
N6	1.192	-1.311
H7	1.297	-2.308
H8	1.997	-0.714
H9	-1.105	2.252

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5421	2.4211	1.2096	1.3301	2.3861	3.3271	2.4800	1.8600
C2	1.5421		1.2121	2.4205	2.3817	1.3537	2.0367	2.0538	3.2138
O3	2.4211	1.2121		3.5036	2.6983	2.2930	2.5622	3.1718	3.6538
O4	1.2096	2.4205	3.5036		2.2578	2.6885	3.6899	2.2963	2.3181
O5	1.3301	2.3817	2.6983	2.2578		3.5480	4.3925	3.7895	0.9644
N6	2.3861	1.3537	2.2930	2.6885	3.5480		1.0023	1.0024	4.2395
H7	3.3271	2.0367	2.5622	3.6899	4.3925	1.0023		1.7406	5.1542
H8	2.4800	2.0538	3.1718	2.2963	3.7895	1.0024	1.7406		4.2921
H9	1.8600	3.2138	3.6538	2.3181	0.9644	4.2395	5.1542	4.2921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.607	C1	C2	N6	110.804
C1	O5	H9	107.244	C2	C1	O4	122.739
C2	C1	O5	111.829	C2	N6	H7	118.894
C2	N6	H8	120.591	O3	C2	N6	126.589
O4	C1	O5	125.432	H7	N6	H8	120.515

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

using model chemistry: MP3/6-31+G**

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-357.520078
Energy at 298.15K
HF Energy	-356.560920
Nuclear repulsion energy	234.000676

Atom	x (Å)	y (Å)
C1	0.003	-0.794
C2	0.000	0.749
O3	-1.063	1.352
O4	1.014	-1.449
O5	-1.226	-1.292
N6	1.233	1.280
H7	1.346	2.277
H8	2.034	0.676
H9	-1.833	-0.536

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5436	2.3963	1.2043	1.3267	2.4116	3.3517	2.5069	1.8541
C2	1.5436		1.2219	2.4207	2.3812	1.3428	2.0360	2.0356	2.2386
O3	2.3963	1.2219		3.4868	2.6484	2.2977	2.5810	3.1704	2.0387
O4	1.2043	2.4207	3.4868		2.2464	2.7374	3.7399	2.3562	2.9897
O5	1.3267	2.3812	2.6484	2.2464		3.5588	4.3991	3.8082	0.9686
N6	2.4116	1.3428	2.2977	2.7374	3.5588		1.0029	1.0034	3.5637
H7	3.3517	2.0360	2.5810	3.7399	4.3991	1.0029		1.7426	4.2448
H8	2.5069	2.0356	3.1704	2.3562	3.8082	1.0034	1.7426		4.0524
H9	1.8541	2.2386	2.0387	2.9897	0.9686	3.5637	4.2448	4.0524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.658	C1	C2	N6	113.156
C1	O5	H9	106.721	C2	C1	O4	123.036
C2	C1	O5	111.896	C2	N6	H7	119.752
C2	N6	H8	119.668	O3	C2	N6	127.186
O4	C1	O5	125.068	H7	N6	H8	120.580

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

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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