return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-337.797110
Energy at 298.15K 
HF Energy-336.805184
Nuclear repulsion energy233.088308
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 Ag 3791 3603 0.00      
2 Ag 3646 3465 0.00      
3 Ag 1832 1741 0.00      
4 Ag 1647 1565 0.00      
5 Ag 1453 1381 0.00      
6 Ag 1122 1066 0.00      
7 Ag 783 744 0.00      
8 Ag 539 512 0.00      
9 Ag 408 388 0.00      
10 Au 685 651 1.07      
11 Au 448 425 47.60      
12 Au 222 211 470.89      
13 Au 68i 64i 59.77      
14 Bg 823 782 0.00      
15 Bg 658 625 0.00      
16 Bg 137 131 0.00      
17 Bu 3792 3603 157.55      
18 Bu 3646 3464 150.66      
19 Bu 1802 1712 595.95      
20 Bu 1653 1571 271.52      
21 Bu 1338 1271 149.04      
22 Bu 1112 1057 5.63      
23 Bu 576 548 22.94      
24 Bu 284 270 35.20      

Unscaled Zero Point Vibrational Energy (zpe) 16163.3 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 15360.0 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
0.18760 0.12408 0.07469

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.057 0.756 0.000
C2 0.057 -0.756 0.000
O3 -1.149 1.322 0.000
O4 1.149 -1.322 0.000
N5 1.149 1.355 0.000
N6 -1.149 -1.355 0.000
H7 1.190 2.359 0.000
H8 1.991 0.804 0.000
H9 -1.190 -2.359 0.000
H10 -1.991 -0.804 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.51601.23022.40221.34662.37672.03022.04843.31402.4846
C21.51602.40221.23022.37671.34663.31402.48462.03022.0484
O31.23022.40223.50282.29862.67652.55833.18273.68042.2859
O42.40221.23023.50282.67652.29863.68042.28592.55833.1827
N51.34662.37672.29862.67653.55331.00441.00634.38853.8106
N62.37671.34662.67652.29863.55334.38853.81061.00441.0063
H72.03023.31402.55833.68041.00444.38851.74935.28304.4850
H82.04842.48463.18272.28591.00633.81061.74934.48504.2942
H93.31402.03023.68042.55834.38851.00445.28304.48501.7493
H102.48462.04842.28593.18273.81061.00634.48504.29421.7493

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.679 C1 C2 N6 112.113
C1 N5 H7 118.713 C1 N5 H8 120.369
C2 C1 O3 121.679 C2 C1 N5 112.113
C2 N6 H9 118.713 C2 N6 H10 120.369
O3 C1 N5 126.208 O4 C2 N6 126.208
H7 N5 H8 120.918 H9 N6 H10 120.918
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability