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	hartrees
Energy at 0K	-338.610473
Energy at 298.15K	-338.616847
Nuclear repulsion energy	234.112532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3736	3592	0.00
2	A_g	3589	3451	0.00
3	A_g	1811	1741	0.00
4	A_g	1587	1526	0.00
5	A_g	1416	1361	0.00
6	A_g	1103	1060	0.00
7	A_g	770	740	0.00
8	A_g	529	509	0.00
9	A_g	394	379	0.00
10	A_u	685	659	0.57
11	A_u	489	470	173.32
12	A_u	351	337	236.49
13	A_u	96	93	6.05
14	B_g	838	806	0.00
15	B_g	668	642	0.00
16	B_g	374	359	0.00
17	B_u	3737	3593	172.49
18	B_u	3590	3452	113.41
19	B_u	1787	1718	644.39
20	B_u	1583	1522	320.18
21	B_u	1317	1267	119.14
22	B_u	1092	1050	7.95
23	B_u	575	553	24.20
24	B_u	273	262	40.64

Atom	x (Å)	y (Å)
C1	0.000	0.772
C2	0.000	-0.772
O3	1.035	1.414
O4	-1.035	-1.414
N5	-1.245	1.265
N6	1.245	-1.265
H7	-1.399	2.257
H8	-2.012	0.612
H9	1.399	-2.257
H10	2.012	-0.612

	C1	C2	O3	O4	N5	N6	H7	H8	H9	H10
C1		1.5438	1.2174	2.4180	1.3394	2.3873	2.0404	2.0181	3.3363	2.4415
C2	1.5438		2.4180	1.2174	2.3873	1.3394	3.3363	2.4415	2.0404	2.0181
O3	1.2174	2.4180		3.5035	2.2847	2.6868	2.5759	3.1501	3.6884	2.2486
O4	2.4180	1.2174	3.5035		2.6868	2.2847	3.6884	2.2486	2.5759	3.1501
N5	1.3394	2.3873	2.2847	2.6868		3.5501	1.0038	1.0071	4.4042	3.7589
N6	2.3873	1.3394	2.6868	2.2847	3.5501		4.4042	3.7589	1.0038	1.0071
H7	2.0404	3.3363	2.5759	3.6884	1.0038	4.4042		1.7554	5.3109	4.4568
H8	2.0181	2.4415	3.1501	2.2486	1.0071	3.7589	1.7554		4.4568	4.2052
H9	3.3363	2.0404	3.6884	2.5759	4.4042	1.0038	5.3109	4.4568		1.7554
H10	2.4415	2.0181	2.2486	3.1501	3.7589	1.0071	4.4568	4.2052	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.812	C1	C2	N6	111.597
C1	N5	H7	120.431	C1	N5	H8	117.956
C2	C1	O3	121.812	C2	C1	N5	111.597
C2	N6	H9	120.431	C2	N6	H10	117.956
O3	C1	N5	126.591	O4	C2	N6	126.591
H7	N5	H8	121.613	H9	N6	H10	121.613

All results from a given calculation for C₂H₄N₂O₂ (Oxalamide)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.196
2	C	0.196
3	O	-0.345
4	O	-0.345
5	N	-0.189
6	N	-0.189
7	H	0.161
8	H	0.177
9	H	0.161
10	H	0.177

<r²>	143.672
(<r²>)^1/2	11.986

All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂O₂ (Oxalamide)