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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-263.521276
Energy at 298.15K 
HF Energy-262.654542
Nuclear repulsion energy207.869250
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.20893 0.19893 0.10190

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.690 1.182
C2 0.000 -0.690 1.182
C3 0.000 -1.323 -0.071
C4 0.000 1.323 -0.071
H5 0.000 1.269 2.094
H6 0.000 -1.269 2.094
H7 0.000 -2.401 -0.150
H8 0.000 2.401 -0.150
N9 0.000 0.668 -1.230
N10 0.000 -0.668 -1.230

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38012.37091.40371.07982.16053.36572.16832.41212.7679
C21.38011.40372.37092.16051.07982.16833.36572.76792.4121
C32.37091.40372.64543.37662.16541.08093.72422.30311.3313
C41.40372.37092.64542.16543.37663.72421.08091.33132.3031
H51.07982.16053.37662.16542.53734.30122.51353.37763.8466
H62.16051.07982.16543.37662.53732.51354.30123.84663.3776
H73.36572.16831.08093.72424.30122.51354.80143.25272.0419
H82.16833.36573.72421.08092.51354.30124.80142.04193.2527
N92.41212.76792.30311.33133.37763.84663.25272.04191.3351
N102.76792.41211.33132.30313.84663.37762.04193.25271.3351

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.788 C1 C2 H6 122.402
C1 C4 H8 120.999 C1 C4 N9 123.734
C2 C1 C4 116.788 C2 C1 H5 122.402
C2 C3 H7 120.999 C2 C3 N10 123.734
C3 C2 H6 120.810 C3 N10 N9 119.478
C4 C1 H5 120.810 C4 N9 N10 119.478
H7 C3 N10 115.267 H8 C4 N9 115.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability