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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: LSDA/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-336.889010
Energy at 298.15K-336.895430
Nuclear repulsion energy234.643799
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-pVDZ
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 3614 3574 0.00      
2 Ag 3397 3359 0.00      
3 Ag 1825 1805 0.00      
4 Ag 1509 1492 0.00      
5 Ag 1332 1317 0.00      
6 Ag 1064 1052 0.00      
7 Ag 771 762 0.00      
8 Ag 533 527 0.00      
9 Ag 368 364 0.00      
10 Au 717 709 3.79      
11 Au 519 513 204.06      
12 Au 348 344 180.97      
13 Au 125 124 3.74      
14 Bg 817 808 0.00      
15 Bg 716 708 0.00      
16 Bg 401 396 0.00      
17 Bu 3615 3575 221.74      
18 Bu 3399 3362 141.54      
19 Bu 1803 1783 506.91      
20 Bu 1477 1461 382.28      
21 Bu 1277 1263 17.84      
22 Bu 1064 1052 31.33      
23 Bu 550 544 13.81      
24 Bu 265 262 51.78      

Unscaled Zero Point Vibrational Energy (zpe) 15753.2 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 15579.9 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-pVDZ
ABC
0.18560 0.12958 0.07631

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.062 0.762 0.000
C2 0.062 -0.762 0.000
O3 -1.154 1.323 0.000
O4 1.154 -1.323 0.000
N5 1.154 1.315 0.000
N6 -1.154 -1.315 0.000
H7 1.285 2.327 0.000
H8 1.927 0.632 0.000
H9 -1.285 -2.327 0.000
H10 -1.927 -0.632 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.52941.22812.41351.33592.34742.06411.99253.32232.3288
C21.52942.41351.22812.34741.33593.32232.32882.06411.9925
O31.22812.41353.51102.30882.63792.63793.15743.65162.1020
O42.41351.22813.51102.63792.30883.65162.10202.63793.1574
N51.33592.34742.30882.63793.50011.01971.03084.38343.6451
N62.34741.33592.63792.30883.50014.38343.64511.01971.0308
H72.06413.32232.63793.65161.01974.38341.81175.31584.3670
H81.99252.32883.15742.10201.03083.64511.81174.36704.0556
H93.32232.06413.65162.63794.38341.01975.31584.36701.8117
H102.32881.99252.10203.15743.64511.03084.36704.05561.8117

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.770 C1 C2 N6 109.837
C1 N5 H7 121.812 C1 N5 H8 114.058
C2 C1 O3 121.770 C2 C1 N5 109.837
C2 N6 H9 121.812 C2 N6 H10 114.058
O3 C1 N5 128.394 O4 C2 N6 128.394
H7 N5 H8 124.130 H9 N6 H10 124.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.001      
2 C -0.001      
3 O -0.214      
4 O -0.214      
5 N -0.063      
6 N -0.063      
7 H 0.137      
8 H 0.142      
9 H 0.137      
10 H 0.142      


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 -31.291 11.434 0.000
y 11.434 -30.391 0.000
z 0.000 0.000 -34.718
Traceless
 xyz
x 1.263 11.434 0.000
y 11.434 2.614 0.000
z 0.000 0.000 -3.877
Polar
3z2-r2-7.754
x2-y2-0.900
xy11.434
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.775 0.768 0.000
y 0.768 6.670 0.000
z 0.000 0.000 2.796


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