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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-337.656138
Energy at 298.15K-337.662358
HF Energy-336.722512
Nuclear repulsion energy233.536864
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3791 3558 0.00      
2 Ag 3658 3433 0.00      
3 Ag 1900 1783 0.00      
4 Ag 1664 1562 0.00      
5 Ag 1491 1399 0.00      
6 Ag 1145 1075 0.00      
7 Ag 803 753 0.00      
8 Ag 552 518 0.00      
9 Ag 417 391 0.00      
10 Au 683 642 2.51      
11 Au 471 442 160.52      
12 Au 316 297 481.96      
13 Au 71 67 0.16      
14 Bg 811 761 0.00      
15 Bg 663 622 0.00      
16 Bg 296 278 0.00      
17 Bu 3792 3559 179.81      
18 Bu 3658 3434 175.67      
19 Bu 1871 1757 679.12      
20 Bu 1646 1545 357.92      
21 Bu 1368 1284 152.91      
22 Bu 1134 1064 9.77      
23 Bu 586 550 29.50      
24 Bu 293 275 38.26      

Unscaled Zero Point Vibrational Energy (zpe) 16539.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 15523.8 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 MP3/6-31G*
ABC
0.18853 0.12463 0.07503

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.058 0.767 0.000
C2 0.058 -0.767 0.000
O3 -1.146 1.324 0.000
O4 1.146 -1.324 0.000
N5 1.146 1.366 0.000
N6 -1.146 -1.366 0.000
H7 1.206 2.372 0.000
H8 1.977 0.793 0.000
H9 -1.206 -2.372 0.000
H10 -1.977 -0.793 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.53771.22232.41241.34442.39392.04262.03453.34172.4726
C21.53772.41241.22232.39391.34443.34172.47262.04262.0345
O31.22232.41243.50192.29182.68992.57413.16713.69632.2742
O42.41241.22233.50192.68992.29183.69632.27422.57413.1671
N51.34442.39392.29182.68993.56541.00771.00924.41563.7959
N62.39391.34442.68992.29183.56544.41563.79591.00771.0092
H72.04263.34172.57413.69631.00774.41561.75705.32114.4879
H82.03452.47263.16712.27421.00923.79591.75704.48794.2593
H93.34172.04263.69632.57414.41561.00775.32114.48791.7570
H102.47262.03452.27423.16713.79591.00924.48794.25931.7570

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.442 C1 C2 N6 112.152
C1 N5 H7 119.873 C1 N5 H8 118.949
C2 C1 O3 121.442 C2 C1 N5 112.152
C2 N6 H9 119.873 C2 N6 H10 118.949
O3 C1 N5 126.406 O4 C2 N6 126.406
H7 N5 H8 121.178 H9 N6 H10 121.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability