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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: LSDA/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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-336.897631
Energy at 298.15K-336.904104
Nuclear repulsion energy235.427011
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/6-31G(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 3645 3586 0.00      
2 Ag 3439 3384 0.00      
3 Ag 1827 1798 0.00      
4 Ag 1517 1492 0.00      
5 Ag 1360 1338 0.00      
6 Ag 1071 1054 0.00      
7 Ag 770 758 0.00      
8 Ag 534 526 0.00      
9 Ag 378 372 0.00      
10 Au 722 710 6.21      
11 Au 526 517 225.85      
12 Au 356 350 161.65      
13 Au 125 123 4.83      
14 Bg 819 806 0.00      
15 Bg 722 710 0.00      
16 Bg 417 410 0.00      
17 Bu 3645 3587 217.76      
18 Bu 3441 3386 140.07      
19 Bu 1810 1781 474.66      
20 Bu 1498 1474 411.65      
21 Bu 1291 1270 21.48      
22 Bu 1070 1053 26.95      
23 Bu 551 542 15.29      
24 Bu 277 273 52.37      

Unscaled Zero Point Vibrational Energy (zpe) 15905.3 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 15650.8 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 LSDA/6-31G(2df,p)
ABC
0.18664 0.13044 0.07678

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.063 0.761 0.000
C2 0.063 -0.761 0.000
O3 -1.151 1.316 0.000
O4 1.151 -1.316 0.000
N5 1.151 1.312 0.000
N6 -1.151 -1.312 0.000
H7 1.286 2.317 0.000
H8 1.922 0.638 0.000
H9 -1.286 -2.317 0.000
H10 -1.922 -0.638 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.52711.22162.40581.33332.34162.05911.98883.31202.3270
C21.52712.40581.22162.34161.33333.31202.32702.05911.9888
O31.22162.40583.49692.30202.62862.63423.14693.63572.1012
O42.40581.22163.49692.62862.30203.63572.10122.63423.1469
N51.33332.34162.30202.62863.49141.01361.02424.37163.6400
N62.34161.33332.62862.30203.49144.37163.64001.01361.0242
H72.05913.31202.63423.63571.01364.37161.79535.29974.3617
H81.98882.32703.14692.10121.02423.64001.79534.36174.0507
H93.31202.05913.63572.63424.37161.01365.29974.36171.7953
H102.32701.98882.10123.14693.64001.02424.36174.05071.7953

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.756 C1 C2 N6 109.712
C1 N5 H7 122.065 C1 N5 H8 114.407
C2 C1 O3 121.756 C2 C1 N5 109.712
C2 N6 H9 122.065 C2 N6 H10 114.407
O3 C1 N5 128.533 O4 C2 N6 128.533
H7 N5 H8 123.528 H9 N6 H10 123.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.273      
2 C 0.273      
3 O -0.333      
4 O -0.333      
5 N -0.534      
6 N -0.534      
7 H 0.295      
8 H 0.299      
9 H 0.295      
10 H 0.299      


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 -31.394 11.238 0.000
y 11.238 -29.982 0.000
z 0.000 0.000 -34.554
Traceless
 xyz
x 0.874 11.238 0.000
y 11.238 2.992 0.000
z 0.000 0.000 -3.866
Polar
3z2-r2-7.732
x2-y2-1.412
xy11.238
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.909 0.710 0.000
y 0.710 6.967 0.000
z 0.000 0.000 3.279


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