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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-337.885194
Energy at 298.15K-337.891526
HF Energy-336.762977
Nuclear repulsion energy233.941421
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 MP2/6-31G(2df,p)
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 3800 3589 0.00      
2 Ag 3642 3440 0.00      
3 Ag 1835 1733 0.00      
4 Ag 1597 1508 0.00      
5 Ag 1440 1361 0.00      
6 Ag 1105 1044 0.00      
7 Ag 785 741 0.00      
8 Ag 539 509 0.00      
9 Ag 405 383 0.00      
10 Au 700 661 0.71      
11 Au 482 455 120.73      
12 Au 329 311 328.62      
13 Au 97 92 1.16      
14 Bg 842 796 0.00      
15 Bg 683 645 0.00      
16 Bg 330 311 0.00      
17 Bu 3801 3590 209.92      
18 Bu 3643 3441 166.37      
19 Bu 1812 1712 519.75      
20 Bu 1592 1504 311.28      
21 Bu 1325 1251 110.93      
22 Bu 1096 1035 8.34      
23 Bu 570 539 22.42      
24 Bu 287 271 38.45      

Unscaled Zero Point Vibrational Energy (zpe) 16368.2 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 15459.8 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 MP2/6-31G(2df,p)
ABC
0.18737 0.12617 0.07540

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.768 0.000
C2 0.000 -0.768 0.000
O3 1.037 1.417 0.000
O4 -1.037 -1.417 0.000
N5 -1.255 1.249 0.000
N6 1.255 -1.249 0.000
H7 -1.419 2.240 0.000
H8 -2.011 0.584 0.000
H9 1.419 -2.240 0.000
H10 2.011 -0.584 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.53581.22322.41811.34412.37572.04502.01913.32602.4230
C21.53582.41811.22322.37571.34413.32602.42302.04502.0191
O31.22322.41813.51122.29812.67482.59093.15943.67652.2250
O42.41811.22323.51122.67482.29813.67652.22502.59093.1594
N51.34412.37572.29812.67483.54161.00421.00684.39643.7452
N62.37571.34412.67482.29813.54164.39643.74521.00421.0068
H72.04503.32602.59093.67651.00424.39641.75825.30384.4432
H82.01912.42303.15942.22501.00683.74521.75824.44324.1877
H93.32602.04503.67652.59094.39641.00425.30384.44321.7582
H102.42302.01912.22503.15943.74521.00684.44324.18771.7582

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.023 C1 C2 N6 110.990
C1 N5 H7 120.421 C1 N5 H8 117.658
C2 C1 O3 122.023 C2 C1 N5 110.990
C2 N6 H9 120.421 C2 N6 H10 117.658
O3 C1 N5 126.988 O4 C2 N6 126.988
H7 N5 H8 121.921 H9 N6 H10 121.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability