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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-65.049597
Energy at 298.15K-65.055820
HF Energy-64.101025
Nuclear repulsion energy125.061897
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 MP2/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3739 3562 0.06      
2 A 3590 3420 1.19      
3 A 1780 1696 3.54      
4 A 1622 1545 3.80      
5 A 1441 1373 3.33      
6 A 1109 1057 0.17      
7 A 777 740 0.41      
8 A 655 624 0.42      
9 A 534 509 3.89      
10 A 446 425 263.48      
11 A 399 380 9.51      
12 A 348 332 261.45      
13 A 84 80 5.03      
14 B 3739 3563 153.90      
15 B 3590 3420 146.82      
16 B 1748 1665 648.46      
17 B 1629 1552 218.64      
18 B 1310 1249 155.21      
19 B 1096 1044 1.66      
20 B 783 746 0.90      
21 B 637 607 18.17      
22 B 559 533 18.99      
23 B 363 346 70.38      
24 B 272 259 34.97      

Unscaled Zero Point Vibrational Energy (zpe) 16124.4 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 15363.3 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 MP2/CEP-121G*
ABC
0.18402 0.12125 0.07354

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.404 0.662 -0.014
C2 -0.404 -0.662 -0.014
O3 1.642 0.676 -0.096
O4 -1.642 -0.676 -0.096
N5 -0.403 1.750 0.120
N6 0.403 -1.750 0.120
H7 0.000 2.670 -0.011
H8 -1.403 1.612 0.022
H9 0.000 -2.670 -0.011
H10 1.403 -1.612 0.022

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.55101.24142.44591.36122.41602.04782.04163.35632.4845
C21.55102.44591.24142.41601.36123.35632.48452.04782.0416
O31.24142.44593.55172.32072.73252.58463.18833.72792.3035
O42.44591.24143.55172.73252.32073.72792.30352.58463.1883
N51.36122.41602.32072.73253.59201.01271.01394.44023.8181
N62.41601.36122.73252.32073.59204.44023.81811.01271.0139
H72.04783.35632.58463.72791.01274.44021.75745.33954.5061
H82.04162.48453.18832.30351.01393.81811.75744.50614.2745
H93.35632.04783.72792.58464.44021.01275.33954.50611.7574
H102.48452.04162.30353.18833.81811.01394.50614.27451.7574

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.917 C1 C2 N6 111.955
C1 N5 H7 118.484 C1 N5 H8 117.801
C2 C1 O3 121.917 C2 C1 N5 111.955
C2 N6 H9 118.484 C2 N6 H10 117.801
O3 C1 N5 126.106 O4 C2 N6 126.106
H7 N5 H8 120.266 H9 N6 H10 120.266
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability