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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: LSDA/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-336.900845
Energy at 298.15K-336.907274
Nuclear repulsion energy234.057310
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/6-31+G**
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 3635 3580 0.00      
2 Ag 3451 3399 0.00      
3 Ag 1800 1773 0.00      
4 Ag 1529 1506 0.00      
5 Ag 1375 1354 0.00      
6 Ag 1064 1048 0.00      
7 Ag 766 755 0.00      
8 Ag 526 518 0.00      
9 Ag 379 373 0.00      
10 Au 689 678 4.02      
11 Au 520 512 320.67      
12 Au 379 373 143.27      
13 Au 114 112 9.33      
14 Bg 797 785 0.00      
15 Bg 685 674 0.00      
16 Bg 443 436 0.00      
17 Bu 3635 3581 228.88      
18 Bu 3452 3400 140.31      
19 Bu 1781 1754 643.51      
20 Bu 1510 1488 389.46      
21 Bu 1300 1280 34.84      
22 Bu 1058 1042 28.06      
23 Bu 551 543 18.25      
24 Bu 266 262 49.29      

Unscaled Zero Point Vibrational Energy (zpe) 15851.3 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 15613.5 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/6-31+G**
ABC
0.18662 0.12753 0.07576

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.057 0.763 0.000
C2 0.057 -0.763 0.000
O3 -1.151 1.324 0.000
O4 1.151 -1.324 0.000
N5 1.151 1.335 0.000
N6 -1.151 -1.335 0.000
H7 1.250 2.348 0.000
H8 1.956 0.700 0.000
H9 -1.250 -2.348 0.000
H10 -1.956 -0.700 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.52971.22992.41141.33662.36612.05442.01353.33152.3966
C21.52972.41141.22992.36611.33663.33152.39662.05442.0135
O31.22992.41143.50932.30202.65962.61023.16893.67342.1780
O42.41141.22993.50932.65962.30203.67342.17802.61023.1689
N51.33662.36612.30202.65963.52561.01741.02554.39653.7136
N62.36611.33662.65962.30203.52564.39653.71361.01741.0255
H72.05443.33152.61023.67341.01744.39651.79285.31974.4231
H82.01352.39663.16892.17801.02553.71361.79284.42314.1540
H93.33152.05443.67342.61024.39651.01745.31974.42311.7928
H102.39662.01352.17803.16893.71361.02554.42314.15401.7928

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.435 C1 C2 N6 111.095
C1 N5 H7 120.958 C1 N5 H8 116.336
C2 C1 O3 121.435 C2 C1 N5 111.095
C2 N6 H9 120.958 C2 N6 H10 116.336
O3 C1 N5 127.470 O4 C2 N6 127.470
H7 N5 H8 122.705 H9 N6 H10 122.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.361      
2 C 0.361      
3 O -0.538      
4 O -0.538      
5 N -0.510      
6 N -0.510      
7 H 0.340      
8 H 0.347      
9 H 0.340      
10 H 0.347      


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 -32.657 12.534 0.000
y 12.534 -31.706 0.000
z 0.000 0.000 -36.360
Traceless
 xyz
x 1.376 12.534 0.000
y 12.534 2.802 0.000
z 0.000 0.000 -4.178
Polar
3z2-r2-8.357
x2-y2-0.951
xy12.534
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.100 0.445 0.000
y 0.445 7.622 0.000
z 0.000 0.000 4.385


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