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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-337.017995
Energy at 298.15K-337.024448
Nuclear repulsion energy235.379458
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/cc-pVTZ
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 3616 3576 0.00      
2 Ag 3428 3391 0.00      
3 Ag 1798 1778 0.00      
4 Ag 1514 1497 0.00      
5 Ag 1362 1347 0.00      
6 Ag 1069 1058 0.00      
7 Ag 765 757 0.00      
8 Ag 528 522 0.00      
9 Ag 375 371 0.00      
10 Au 703 695 3.00      
11 Au 524 518 239.12      
12 Au 360 357 142.00      
13 Au 117 115 7.85      
14 Bg 816 807 0.00      
15 Bg 700 692 0.00      
16 Bg 427 422 0.00      
17 Bu 3616 3577 215.53      
18 Bu 3430 3393 135.54      
19 Bu 1781 1762 560.19      
20 Bu 1497 1480 392.68      
21 Bu 1293 1279 24.56      
22 Bu 1065 1053 24.19      
23 Bu 553 547 17.71      
24 Bu 267 264 50.87      

Unscaled Zero Point Vibrational Energy (zpe) 15801.3 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 15629.1 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 LSDA/cc-pVTZ
ABC
0.18808 0.12936 0.07664

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.060 0.761 0.000
C2 0.060 -0.761 0.000
O3 -1.147 1.318 0.000
O4 1.147 -1.318 0.000
N5 1.147 1.322 0.000
N6 -1.147 -1.322 0.000
H7 1.261 2.329 0.000
H8 1.933 0.668 0.000
H9 -1.261 -2.329 0.000
H10 -1.933 -0.668 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.52721.22092.40401.33042.34952.05031.99513.31562.3559
C21.52722.40401.22092.34951.33043.31562.35592.05031.9951
O31.22092.40403.49392.29302.64012.61133.14733.64902.1361
O42.40401.22093.49392.64012.29303.64902.13612.61133.1473
N51.33042.34952.29302.64013.49981.01371.02284.37353.6664
N62.34951.33042.64012.29303.49984.37353.66641.01371.0228
H72.05033.31562.61133.64901.01374.37351.79195.29744.3800
H81.99512.35593.14732.13611.02283.66641.79194.38004.0902
H93.31562.05033.64902.61134.37351.01375.29744.38001.7919
H102.35591.99512.13613.14733.66641.02284.38004.09021.7919

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.641 C1 C2 N6 110.422
C1 N5 H7 121.421 C1 N5 H8 115.323
C2 C1 O3 121.641 C2 C1 N5 110.422
C2 N6 H9 121.421 C2 N6 H10 115.323
O3 C1 N5 127.937 O4 C2 N6 127.937
H7 N5 H8 123.256 H9 N6 H10 123.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.127      
2 C 0.127      
3 O -0.297      
4 O -0.297      
5 N -0.175      
6 N -0.175      
7 H 0.168      
8 H 0.176      
9 H 0.168      
10 H 0.176      


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 -32.153 11.838 0.000
y 11.838 -31.013 0.000
z 0.000 0.000 -35.427
Traceless
 xyz
x 1.066 11.838 0.000
y 11.838 2.778 0.000
z 0.000 0.000 -3.844
Polar
3z2-r2-7.688
x2-y2-1.141
xy11.838
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.409 0.641 0.000
y 0.641 7.410 0.000
z 0.000 0.000 3.832


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