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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	-357.559369
Energy at 298.15K
HF Energy	-356.565445
Nuclear repulsion energy	231.427755

Atom	x (Å)	y (Å)
C1	0.000	0.756
C2	-0.052	-0.786
O3	-1.104	-1.408
O4	1.045	1.382
O5	-1.221	1.304
N6	1.193	-1.323
H7	1.290	-2.324
H8	2.005	-0.729
H9	-1.098	2.267

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5424	2.4291	1.2185	1.3384	2.3964	3.3384	2.4954	1.8682
C2	1.5424		1.2226	2.4299	2.3951	1.3555	2.0404	2.0578	3.2274
O3	2.4291	1.2226		3.5221	2.7151	2.2987	2.5627	3.1826	3.6752
O4	1.2185	2.4299	3.5221		2.2670	2.7092	3.7141	2.3200	2.3184
O5	1.3384	2.3951	2.7151	2.2670		3.5677	4.4119	3.8137	0.9704
N6	2.3964	1.3555	2.2987	2.7092	3.5677		1.0055	1.0060	4.2586
H7	3.3384	2.0404	2.5627	3.7141	4.4119	1.0055		1.7475	5.1745
H8	2.4954	2.0578	3.1826	2.3200	3.8137	1.0060	1.7475		4.3140
H9	1.8682	3.2274	3.6752	2.3184	0.9704	4.2586	5.1745	4.3140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.510	C1	C2	N6	111.413
C1	O5	H9	106.946	C2	C1	O4	122.875
C2	C1	O5	112.290	C2	N6	H7	118.840
C2	N6	H8	120.527	O3	C2	N6	126.077
O4	C1	O5	124.834	H7	N6	H8	120.634

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

using model chemistry: QCISD/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	-357.564316
Energy at 298.15K	-357.569345
Nuclear repulsion energy	232.669909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3604	95.59
2	A'	3725	3522	137.52
3	A'	3668	3468	86.06
4	A'	1870	1768	198.26
5	A'	1797	1699	437.58
6	A'	1655	1565	60.23
7	A'	1478	1397	102.88
8	A'	1363	1289	446.54
9	A'	1229	1162	14.91
10	A'	1121	1060	2.04
11	A'	816	771	10.78
12	A'	629	594	15.95
13	A'	548	518	2.68
14	A'	413	391	5.88
15	A'	277	262	38.77
16	A"	770	728	0.74
17	A"	695	657	126.26
18	A"	640	605	9.06
19	A"	443	419	39.37
20	A"	264	250	241.54
21	A"	84	80	0.00

Atom	x (Å)	y (Å)
C1	0.009	-0.794
C2	0.000	0.750
O3	-1.077	1.349
O4	1.031	-1.447
O5	-1.223	-1.311
N6	1.227	1.299
H7	1.324	2.300
H8	2.038	0.703
H9	-1.845	-0.559

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5436	2.4020	1.2127	1.3363	2.4208	3.3617	2.5211	1.8690
C2	1.5436		1.2325	2.4268	2.3965	1.3437	2.0389	2.0387	2.2626
O3	2.4020	1.2325		3.5014	2.6635	2.3045	2.5835	3.1819	2.0566
O4	1.2127	2.4268	3.5014		2.2578	2.7528	3.7586	2.3741	3.0097
O5	1.3363	2.3965	2.6635	2.2578		3.5793	4.4192	3.8328	0.9757
N6	2.4208	1.3437	2.3045	2.7528	3.5793		1.0061	1.0070	3.5900
H7	3.3617	2.0389	2.5835	3.7586	4.4192	1.0061		1.7496	4.2689
H8	2.5211	2.0387	3.1819	2.3741	3.8328	1.0070	1.7496		4.0833
H9	1.8690	2.2626	2.0566	3.0097	0.9757	3.5900	4.2689	4.0833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	119.393	C1	C2	N6	113.769
C1	O5	H9	106.844	C2	C1	O4	122.941
C2	C1	O5	112.437	C2	N6	H7	119.691
C2	N6	H8	119.598	O3	C2	N6	126.839
O4	C1	O5	124.622	H7	N6	H8	120.710

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

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

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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