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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: HF/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 HF/6-31G(2df,p)
 hartrees
Energy at 0K-336.767677
Energy at 298.15K-336.774296
Nuclear repulsion energy236.234151
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 HF/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 3982 3606 0.00      
2 Ag 3839 3476 0.00      
3 Ag 1993 1805 0.00      
4 Ag 1762 1596 0.00      
5 Ag 1556 1409 0.00      
6 Ag 1210 1095 0.00      
7 Ag 838 759 0.00      
8 Ag 578 523 0.00      
9 Ag 438 397 0.00      
10 Au 717 649 16.20      
11 Au 528 478 170.77      
12 Au 358 324 361.07      
13 Au 87 79 3.93      
14 Bg 944 855 0.00      
15 Bg 683 618 0.00      
16 Bg 363 329 0.00      
17 Bu 3983 3606 207.13      
18 Bu 3839 3476 163.17      
19 Bu 1950 1766 857.59      
20 Bu 1747 1582 342.45      
21 Bu 1411 1277 251.59      
22 Bu 1191 1078 1.16      
23 Bu 631 571 41.47      
24 Bu 305 277 38.68      

Unscaled Zero Point Vibrational Energy (zpe) 17465.6 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15815.1 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 HF/6-31G(2df,p)
ABC
0.19517 0.12552 0.07639

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.770 0.000
C2 0.000 -0.770 0.000
O3 1.022 1.387 0.000
O4 -1.022 -1.387 0.000
N5 -1.231 1.282 0.000
N6 1.231 -1.282 0.000
H7 -1.352 2.265 0.000
H8 -2.010 0.669 0.000
H9 1.352 -2.265 0.000
H10 2.010 -0.669 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.54101.19352.38701.33262.39302.01562.01253.32332.4723
C21.54102.38701.19352.39301.33263.32332.47232.01562.0125
O31.19352.38703.44532.25512.67672.53153.11583.66692.2809
O42.38701.19353.44532.67672.25513.66692.28092.53153.1158
N51.33262.39302.25512.67673.55380.99090.99144.38783.7825
N62.39301.33262.67672.25513.55384.38783.78250.99090.9914
H72.01563.32332.53153.66690.99094.38781.72645.27634.4625
H82.01252.47233.11582.28090.99143.78251.72644.46254.2368
H93.32332.01563.66692.53154.38780.99095.27634.46251.7264
H102.47232.01252.28093.11583.78250.99144.46254.23681.7264

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.086 C1 C2 N6 112.566
C1 N5 H7 119.611 C1 N5 H8 119.261
C2 C1 O3 121.086 C2 C1 N5 112.566
C2 N6 H9 119.611 C2 N6 H10 119.261
O3 C1 N5 126.348 O4 C2 N6 126.348
H7 N5 H8 121.127 H9 N6 H10 121.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.485      
2 C 0.485      
3 O -0.500      
4 O -0.500      
5 N -0.635      
6 N -0.635      
7 H 0.314      
8 H 0.336      
9 H 0.314      
10 H 0.336      


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 -30.415 -11.624 0.000
y -11.624 -32.537 0.000
z 0.000 0.000 -34.572
Traceless
 xyz
x 3.139 -11.624 0.000
y -11.624 -0.044 0.000
z 0.000 0.000 -3.096
Polar
3z2-r2-6.191
x2-y22.122
xy-11.624
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.963 -0.189 0.000
y -0.189 5.868 0.000
z 0.000 0.000 3.199


<r2> (average value of r2) Å2
<r2> 142.007
(<r2>)1/2 11.917