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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-337.818028
Energy at 298.15K-337.824210
HF Energy-336.805985
Nuclear repulsion energy233.123059
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 QCISD/6-311G*
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 3779 3618 0.03      
2 A 3645 3490 0.93      
3 A 1844 1765 0.80      
4 A 1669 1598 1.65      
5 A 1466 1403 1.11      
6 A 1138 1090 0.07      
7 A 789 755 0.14      
8 A 673 644 2.79      
9 A 543 520 0.86      
10 A 463 443 127.32      
11 A 411 394 2.28      
12 A 305 292 440.26      
13 A 73 69 0.09      
14 B 3779 3618 125.56      
15 B 3645 3490 125.86      
16 B 1804 1727 658.50      
17 B 1668 1597 271.02      
18 B 1340 1283 175.96      
19 B 1125 1077 1.60      
20 B 833 797 0.23      
21 B 649 621 9.66      
22 B 580 555 23.58      
23 B 288 276 51.21      
24 B 284 272 20.54      

Unscaled Zero Point Vibrational Energy (zpe) 16395.6 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 15697.1 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 QCISD/6-311G*
ABC
0.18842 0.12337 0.07471

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.737 0.235 -0.005
C2 0.737 -0.235 -0.005
O3 -1.663 -0.557 -0.054
O4 1.663 0.557 -0.054
N5 -0.838 1.579 0.069
N6 0.838 -1.579 0.069
H7 -1.741 2.010 -0.024
H8 0.000 2.131 0.002
H9 1.741 -2.010 -0.024
H10 0.000 -2.131 0.002

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.54781.21952.42241.34932.40352.03922.03453.34432.4788
C21.54782.42241.21952.40351.34933.34432.47882.03922.0345
O31.21952.42243.50782.29302.70442.56863.16173.70142.2908
O42.42241.21953.50782.70442.29303.70142.29082.56863.1617
N51.34932.40352.29302.70443.57461.00521.00604.42043.8041
N62.40351.34932.70442.29303.57464.42043.80411.00521.0060
H72.03923.34432.56863.70141.00524.42041.74545.31864.4927
H82.03452.47883.16172.29081.00603.80411.74544.49274.2627
H93.34432.03923.70142.56864.42041.00525.31864.49271.7454
H102.47882.03452.29083.16173.80411.00604.49274.26271.7454

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.725 C1 C2 N6 111.938
C1 N5 H7 119.293 C1 N5 H8 118.767
C2 C1 O3 121.725 C2 C1 N5 111.938
C2 N6 H9 119.293 C2 N6 H10 118.767
O3 C1 N5 126.333 O4 C2 N6 126.333
H7 N5 H8 120.412 H9 N6 H10 120.412
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability