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All results from a given calculation for C2H4N2O2 (Oxalamide)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-337.725031
Energy at 298.15K-337.731053
HF Energy-336.755830
Nuclear repulsion energy232.582604
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=FULL/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 3785 3598 0.00      
2 Ag 3622 3442 0.00      
3 Ag 1840 1749 0.00      
4 Ag 1594 1515 0.00      
5 Ag 1435 1364 0.00      
6 Ag 1100 1045 0.00      
7 Ag 785 746 0.00      
8 Ag 537 511 0.00      
9 Ag 402 383 0.00      
10 Au 687 653 1.97      
11 Au 457 435 54.66      
12 Au 259 247 389.03      
13 Au 69 66 5.25      
14 Bg 833 792 0.00      
15 Bg 667 634 0.00      
16 Bg 224 213 0.00      
17 Bu 3786 3598 190.37      
18 Bu 3622 3443 153.14      
19 Bu 1812 1723 541.95      
20 Bu 1583 1504 289.29      
21 Bu 1328 1262 103.07      
22 Bu 1090 1036 8.59      
23 Bu 572 544 21.37      
24 Bu 279 265 35.49      

Unscaled Zero Point Vibrational Energy (zpe) 16184.9 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15382.1 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 MP2=FULL/cc-pVDZ
ABC
0.18607 0.12418 0.07447

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.771 0.000
C2 0.000 -0.771 0.000
O3 1.040 1.428 0.000
O4 -1.040 -1.428 0.000
N5 -1.260 1.260 0.000
N6 1.260 -1.260 0.000
H7 -1.416 2.259 0.000
H8 -2.026 0.598 0.000
H9 1.416 -2.259 0.000
H10 2.026 -0.598 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 N5 N6 H7 H8 H9 H10
C11.54271.23002.43271.35122.39052.05422.03363.34522.4455
C21.54272.43271.23002.39051.35123.34522.44552.05422.0336
O31.23002.43273.53302.30592.69702.59343.17673.70612.2529
O42.43271.23003.53302.69702.30593.70612.25292.59343.1767
N51.35122.39052.30592.69703.56371.01111.01314.42133.7749
N62.39051.35122.69702.30593.56374.42133.77491.01111.0131
H72.05423.34522.59343.70611.01114.42131.76975.33304.4737
H82.03362.44553.17672.25291.01313.77491.76974.47374.2251
H93.34522.05423.70612.59344.42131.01115.33304.47371.7697
H102.44552.03362.25293.17673.77491.01314.47374.22511.7697

picture of Oxalamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.251 C1 C2 N6 111.217
C1 N5 H7 120.129 C1 N5 H8 117.955
C2 C1 O3 122.251 C2 C1 N5 111.217
C2 N6 H9 120.129 C2 N6 H10 117.955
O3 C1 N5 126.533 O4 C2 N6 126.533
H7 N5 H8 121.916 H9 N6 H10 121.916
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability