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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-337.831136
Energy at 298.15K-337.837394
HF Energy-336.817526
Nuclear repulsion energy233.066924
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3775 3587 0.09      
2 A 3629 3448 1.31      
3 A 1825 1735 1.15      
4 A 1607 1527 1.76      
5 A 1436 1364 1.50      
6 A 1109 1054 0.13      
7 A 783 744 0.12      
8 A 668 635 1.46      
9 A 540 513 1.15      
10 A 458 436 135.70      
11 A 404 383 3.37      
12 A 330 313 331.99      
13 A 87 83 1.04      
14 B 3776 3588 171.17      
15 B 3629 3448 144.28      
16 B 1801 1711 553.90      
17 B 1606 1526 269.96      
18 B 1324 1258 136.80      
19 B 1099 1044 3.46      
20 B 821 780 0.31      
21 B 646 614 10.67      
22 B 572 544 20.17      
23 B 327 311 44.06      
24 B 279 265 34.53      

Unscaled Zero Point Vibrational Energy (zpe) 16264.4 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 15454.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G**
ABC
0.18740 0.12398 0.07481

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.769 -0.006
C2 -0.062 -0.769 -0.006
O3 1.147 1.332 -0.060
O4 -1.147 -1.332 -0.060
N5 -1.147 1.364 0.079
N6 1.147 -1.364 0.079
H7 -1.213 2.362 -0.034
H8 -1.964 0.778 -0.004
H9 1.213 -2.362 -0.034
H10 1.964 -0.778 -0.004

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.54301.22412.42481.35042.39492.04062.02543.33622.4514
C21.54302.42481.22412.39491.35043.33622.45142.04062.0254
O31.22412.42483.51622.29932.69962.57563.16043.69482.2630
O42.42481.22413.51622.69962.29933.69482.26302.57563.1604
N51.35042.39492.29932.69963.56481.00661.00814.41233.7779
N62.39491.35042.69962.29933.56484.41233.77791.00661.0081
H72.04063.33622.57563.69481.00664.41231.75315.31084.4668
H82.02542.45143.16042.26301.00813.77791.75314.46684.2240
H93.33622.04063.69482.57564.41231.00665.31084.46681.7531
H102.45142.02542.26303.16043.77791.00814.46684.22401.7531

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.978 C1 C2 N6 111.553
C1 N5 H7 119.226 C1 N5 H8 117.621
C2 C1 O3 121.978 C2 C1 N5 111.553
C2 N6 H9 119.226 C2 N6 H10 117.621
O3 C1 N5 126.462 O4 C2 N6 126.462
H7 N5 H8 120.944 H9 N6 H10 120.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability