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	hartrees
Energy at 0K	-338.473358
Energy at 298.15K	-338.479657
Nuclear repulsion energy	233.385700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3743	3581	0.00
2	A_g	3603	3447	0.00
3	A_g	1848	1768	0.00
4	A_g	1614	1544	0.00
5	A_g	1435	1373	0.00
6	A_g	1112	1064	0.00
7	A_g	777	743	0.00
8	A_g	534	511	0.00
9	A_g	396	379	0.00
10	A_u	692	662	0.35
11	A_u	488	467	238.39
12	A_u	341	326	336.83
13	A_u	96	92	1.55
14	B_g	821	786	0.00
15	B_g	676	646	0.00
16	B_g	353	338	0.00
17	B_u	3744	3582	166.53
18	B_u	3603	3447	123.61
19	B_u	1820	1741	581.26
20	B_u	1611	1541	344.85
21	B_u	1333	1276	118.82
22	B_u	1104	1056	12.81
23	B_u	573	548	22.05
24	B_u	275	263	40.41

Atom	x (Å)	y (Å)
C1	0.000	0.772
C2	0.000	-0.772
O3	1.039	1.418
O4	-1.039	-1.418
N5	-1.252	1.262
N6	1.252	-1.262
H7	-1.411	2.257
H8	-2.021	0.606
H9	1.411	-2.257
H10	2.021	-0.606

	C1	C2	O3	O4	N5	N6	H7	H8	H9	H10
C1		1.5434	1.2239	2.4238	1.3442	2.3879	2.0491	2.0280	3.3416	2.4462
C2	1.5434		2.4238	1.2239	2.3879	1.3442	3.3416	2.4462	2.0491	2.0280
O3	1.2239	2.4238		3.5162	2.2964	2.6882	2.5905	3.1665	3.6938	2.2496
O4	2.4238	1.2239	3.5162		2.6882	2.2964	3.6938	2.2496	2.5905	3.1665
N5	1.3442	2.3879	2.2964	2.6882		3.5547	1.0080	1.0111	4.4131	3.7685
N6	2.3879	1.3442	2.6882	2.2964	3.5547		4.4131	3.7685	1.0080	1.0111
H7	2.0491	3.3416	2.5905	3.6938	1.0080	4.4131		1.7601	5.3242	4.4701
H8	2.0280	2.4462	3.1665	2.2496	1.0111	3.7685	1.7601		4.4701	4.2204
H9	3.3416	2.0491	3.6938	2.5905	4.4131	1.0080	5.3242	4.4701		1.7601
H10	2.4462	2.0280	2.2496	3.1665	3.7685	1.0111	4.4701	4.2204	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.872	C1	C2	N6	111.385
C1	N5	H7	120.506	C1	N5	H8	118.181
C2	C1	O3	121.872	C2	C1	N5	111.385
C2	N6	H9	120.506	C2	N6	H10	118.181
O3	C1	N5	126.743	O4	C2	N6	126.743
H7	N5	H8	121.313	H9	N6	H10	121.313

All results from a given calculation for C₂H₄N₂O₂ (Oxalamide)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.552	0.547
2	C	0.552	0.572
3	O	-0.529	-0.499
4	O	-0.529	-0.507
5	N	-0.781	-0.882
6	N	-0.781	-0.893
7	H	0.368	0.438
8	H	0.389	0.391
9	H	0.368	0.440
10	H	0.389	0.392

<r²>	143.902
(<r²>)^1/2	11.996

All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₂O₂ (Oxalamide)