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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-337.219535
Energy at 298.15K-337.226169
HF Energy-336.565701
Nuclear repulsion energy229.301378
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
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 3748 3586 0.00      
2 Ag 3598 3443 0.00      
3 Ag 1746 1670 0.00      
4 Ag 1635 1564 0.00      
5 Ag 1461 1398 0.00      
6 Ag 1120 1072 0.00      
7 Ag 772 738 0.00      
8 Ag 541 518 0.00      
9 Ag 412 394 0.00      
10 Au 643 615 22.51      
11 Au 619 592 786.16      
12 Au 405 387 29.20      
13 Au 98 94 11.76      
14 Bg 747 715 0.00      
15 Bg 642 614 0.00      
16 Bg 571 547 0.00      
17 Bu 3749 3587 141.40      
18 Bu 3598 3443 165.72      
19 Bu 1696 1623 614.04      
20 Bu 1673 1601 66.39      
21 Bu 1345 1287 168.12      
22 Bu 1111 1063 4.26      
23 Bu 580 555 22.01      
24 Bu 284 272 37.56      

Unscaled Zero Point Vibrational Energy (zpe) 16397.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 15689.5 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 MP2/6-31G
ABC
0.18053 0.12104 0.07246

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

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 1.085 1.430 0.000
O4 -1.085 -1.430 0.000
N5 -1.254 1.302 0.000
N6 1.254 -1.302 0.000
H7 -1.375 2.305 0.000
H8 -2.055 0.683 0.000
H9 1.375 -2.305 0.000
H10 2.055 -0.683 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.53671.27052.45111.36252.42022.06192.05723.36672.5163
C21.53672.45111.27052.42021.36253.36672.51632.06192.0572
O31.27052.45113.58922.34222.73652.61113.22783.74552.3249
O42.45111.27053.58922.73652.34223.74552.32492.61113.2278
N51.36252.42022.34222.73653.61471.01031.01254.46293.8588
N62.42021.36252.73652.34223.61474.46293.85881.01031.0125
H72.06193.36672.61113.74551.01034.46291.75845.36764.5493
H82.05722.51633.22782.32491.01253.85881.75844.54934.3319
H93.36672.06193.74552.61114.46291.01035.36764.54931.7584
H102.51632.05722.32493.22783.85881.01254.54934.33191.7584

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.358 C1 C2 N6 113.046
C1 N5 H7 119.949 C1 N5 H8 119.301
C2 C1 O3 121.358 C2 C1 N5 113.046
C2 N6 H9 119.949 C2 N6 H10 119.301
O3 C1 N5 125.596 O4 C2 N6 125.596
H7 N5 H8 120.751 H9 N6 H10 120.751
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability