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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-64.982268
Energy at 298.15K-64.988149
HF Energy-64.088205
Nuclear repulsion energy124.540791
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/CEP-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 3763 3572 0.00      
2 Ag 3611 3428 0.00      
3 Ag 1807 1715 0.00      
4 Ag 1616 1534 0.00      
5 Ag 1448 1375 0.00      
6 Ag 1095 1039 0.00      
7 Ag 777 738 0.00      
8 Ag 527 501 0.00      
9 Ag 400 380 0.00      
10 Au 670 636 0.25      
11 Au 440 417 40.56      
12 Au 267 254 555.91      
13 Au 50 47 7.68      
14 Bg 808 767 0.00      
15 Bg 650 617 0.00      
16 Bg 225 213 0.00      
17 Bu 3764 3573 193.16      
18 Bu 3611 3428 179.79      
19 Bu 1777 1687 673.07      
20 Bu 1611 1530 261.27      
21 Bu 1312 1246 154.21      
22 Bu 1082 1027 9.07      
23 Bu 559 531 21.58      
24 Bu 275 261 36.61      

Unscaled Zero Point Vibrational Energy (zpe) 16072.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 15259.1 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/CEP-31G*
ABC
0.18235 0.12093 0.07271

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.778 0.000
C2 0.000 -0.778 0.000
O3 1.058 1.439 0.000
O4 -1.058 -1.439 0.000
N5 -1.267 1.287 0.000
N6 1.267 -1.287 0.000
H7 -1.401 2.295 0.000
H8 -2.057 0.645 0.000
H9 1.401 -2.295 0.000
H10 2.057 -0.645 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.55681.24742.45691.36492.42272.06412.06183.37712.5018
C21.55682.45691.24742.42271.36493.37712.50182.06412.0618
O31.24742.45693.57232.32992.73362.60353.21523.74922.3111
O42.45691.24743.57232.73362.32993.74922.31112.60353.2152
N51.36492.42272.32992.73363.61121.01671.01844.46553.8447
N62.42271.36492.73362.32993.61124.46553.84471.01671.0184
H72.06413.37712.60353.74921.01674.46551.77565.37664.5386
H82.06182.50183.21522.31111.01843.84471.77564.53864.3124
H93.37712.06413.74922.60354.46551.01675.37664.53861.7756
H102.50182.06182.31113.21523.84471.01844.53864.31241.7756

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.973 C1 C2 N6 111.863
C1 N5 H7 119.430 C1 N5 H8 119.073
C2 C1 O3 121.973 C2 C1 N5 111.863
C2 N6 H9 119.430 C2 N6 H10 119.073
O3 C1 N5 126.163 O4 C2 N6 126.163
H7 N5 H8 121.497 H9 N6 H10 121.497
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability