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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: LSDA/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 LSDA/6-311G**
 hartrees
Energy at 0K-336.977913
Energy at 298.15K-336.984424
Nuclear repulsion energy235.132803
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 LSDA/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 3621 3576 0.00      
2 Ag 3433 3390 0.00      
3 Ag 1813 1790 0.00      
4 Ag 1520 1501 0.00      
5 Ag 1362 1345 0.00      
6 Ag 1074 1060 0.00      
7 Ag 765 756 0.00      
8 Ag 531 525 0.00      
9 Ag 382 377 0.00      
10 Au 708 700 4.63      
11 Au 535 529 302.51      
12 Au 371 366 143.38      
13 Au 119 118 6.52      
14 Bg 819 809 0.00      
15 Bg 706 697 0.00      
16 Bg 441 436 0.00      
17 Bu 3621 3577 214.39      
18 Bu 3434 3392 140.78      
19 Bu 1793 1771 549.41      
20 Bu 1506 1487 415.39      
21 Bu 1295 1279 28.81      
22 Bu 1073 1060 25.43      
23 Bu 556 549 16.50      
24 Bu 275 271 48.84      

Unscaled Zero Point Vibrational Energy (zpe) 15875.8 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 15680.5 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 LSDA/6-311G**
ABC
0.18738 0.12928 0.07650

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.061 0.763 0.000
C2 0.061 -0.763 0.000
O3 -1.149 1.318 0.000
O4 1.149 -1.318 0.000
N5 1.149 1.322 0.000
N6 -1.149 -1.322 0.000
H7 1.264 2.330 0.000
H8 1.936 0.667 0.000
H9 -1.264 -2.330 0.000
H10 -1.936 -0.667 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.53051.22122.40701.33262.35152.05291.99903.31922.3575
C21.53052.40701.22122.35151.33263.31922.35752.05291.9990
O31.22122.40703.49682.29732.64022.61683.15243.65052.1351
O42.40701.22123.49682.64022.29733.65052.13512.61683.1524
N51.33262.35152.29732.64023.50261.01511.02434.37763.6698
N62.35151.33262.64022.29733.50264.37763.66981.01511.0243
H72.05293.31922.61683.65051.01514.37761.79435.30284.3845
H81.99902.35753.15242.13511.02433.66981.79434.38454.0946
H93.31922.05293.65052.61684.37761.01515.30284.38451.7943
H102.35751.99902.13513.15243.66981.02434.38454.09461.7943

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.618 C1 C2 N6 110.241
C1 N5 H7 121.362 C1 N5 H8 115.404
C2 C1 O3 121.618 C2 C1 N5 110.241
C2 N6 H9 121.362 C2 N6 H10 115.404
O3 C1 N5 128.141 O4 C2 N6 128.141
H7 N5 H8 123.234 H9 N6 H10 123.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.255      
2 C 0.255      
3 O -0.333      
4 O -0.333      
5 N -0.441      
6 N -0.441      
7 H 0.254      
8 H 0.265      
9 H 0.254      
10 H 0.265      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.941 11.742 0.000
y 11.742 -30.825 0.000
z 0.000 0.000 -35.337
Traceless
 xyz
x 1.140 11.742 0.000
y 11.742 2.814 0.000
z 0.000 0.000 -3.954
Polar
3z2-r2-7.907
x2-y2-1.116
xy11.742
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.968 0.707 0.000
y 0.707 6.762 0.000
z 0.000 0.000 3.142


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000