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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: LSDA/STO-3G

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/STO-3G
 hartrees
Energy at 0K-332.301238
Energy at 298.15K-332.308311
Nuclear repulsion energy235.283919
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/STO-3G
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 3732 3342 0.00      
2 Ag 2319 2077 0.00      
3 Ag 2028 1816 0.00      
4 Ag 1449 1298 0.00      
5 Ag 1218 1091 0.00      
6 Ag 906 812 0.00      
7 Ag 806 722 0.00      
8 Ag 707 633 0.00      
9 Ag 559 500 0.00      
10 Au 1350 1209 102.02      
11 Au 530 475 203.17      
12 Au 374 335 49.62      
13 Au 224 201 8.40      
14 Bg 1368 1225 0.00      
15 Bg 748 669 0.00      
16 Bg 473 424 0.00      
17 Bu 3730 3340 102.69      
18 Bu 2372 2124 533.03      
19 Bu 2010 1800 564.58      
20 Bu 1746 1563 834.84      
21 Bu 1296 1161 34.31      
22 Bu 1072 960 299.07      
23 Bu 731 654 42.37      
24 Bu 613 549 6.42      

Unscaled Zero Point Vibrational Energy (zpe) 16179.3 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 14488.6 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/STO-3G
ABC
0.16285 0.15192 0.07860

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.035 0.777 0.000
C2 0.035 -0.777 0.000
O3 -1.254 1.236 0.000
O4 1.254 -1.236 0.000
N5 1.254 1.143 0.000
N6 -1.254 -1.143 0.000
H7 1.592 2.131 0.000
H8 1.707 0.012 0.000
H9 -1.592 -2.131 0.000
H10 -1.707 -0.012 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.55531.30332.39031.33962.27422.11631.90223.29871.8491
C21.55532.39031.30332.27421.33963.29871.84912.11631.9022
O31.30332.39033.52212.51022.37872.98353.20443.38411.3276
O42.39031.30333.52212.37872.51023.38411.32762.98353.2044
N51.33962.27422.51022.37873.39321.04461.21804.33783.1783
N62.27421.33962.37872.51023.39324.33783.17831.04461.2180
H72.11633.29872.98353.38411.04464.33782.12245.31993.9337
H81.90221.84913.20441.32761.21803.17832.12243.93373.4140
H93.29872.11633.38412.98354.33781.04465.31993.93372.1224
H101.84911.90221.32763.20443.17831.21803.93373.41402.1224

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 113.179 C1 C2 N6 103.295
C1 N5 H7 124.698 C1 N5 H8 95.981
C2 C1 O3 113.179 C2 C1 N5 103.295
C2 N6 H9 124.698 C2 N6 H10 95.981
O3 C1 N5 143.525 O4 C2 N6 143.525
H7 N5 H8 139.322 H9 N6 H10 139.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.137      
2 C 0.137      
3 O -0.206      
4 O -0.206      
5 N -0.365      
6 N -0.365      
7 H 0.216      
8 H 0.218      
9 H 0.216      
10 H 0.218      


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 -30.859 6.885 0.000
y 6.885 -27.431 0.000
z 0.000 0.000 -31.375
Traceless
 xyz
x -1.456 6.885 0.000
y 6.885 3.686 0.000
z 0.000 0.000 -2.230
Polar
3z2-r2-4.459
x2-y2-3.428
xy6.885
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.663 1.038 0.000
y 1.038 4.438 0.000
z 0.000 0.000 0.720


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