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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-44.362405
Energy at 298.15K-44.368126
HF Energy-43.575909
Nuclear repulsion energy103.550024
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-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3245 3080 7.39      
2 A1 3222 3059 0.90      
3 A1 1619 1537 4.31      
4 A1 1472 1397 2.64      
5 A1 1311 1245 0.03      
6 A1 1162 1103 0.21      
7 A1 1089 1034 11.33      
8 A1 976 927 6.45      
9 A1 657 624 1.33      
10 A2 964 915 0.00      
11 A2 924 877 0.00      
12 A2 742 705 0.00      
13 A2 363 345 0.00      
14 B1 950 902 0.01      
15 B1 780 740 67.92      
16 B1 372 353 9.42      
17 B2 3231 3067 25.61      
18 B2 3207 3045 1.76      
19 B2 1603 1522 5.08      
20 B2 1411 1339 17.91      
21 B2 1289 1223 2.94      
22 B2 1073 1018 0.50      
23 B2 1048 995 0.26      
24 B2 606 575 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 16657.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 15814.1 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/CEP-31G*
ABC
0.20221 0.19074 0.09815

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.705 1.191
C2 0.000 -0.705 1.191
C3 0.000 -1.340 -0.085
C4 0.000 1.340 -0.085
H5 0.000 1.293 2.115
H6 0.000 -1.293 2.115
H7 0.000 -2.433 -0.177
H8 0.000 2.433 -0.177
N9 0.000 0.682 -1.273
N10 0.000 -0.682 -1.273

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.40962.41041.42541.09472.20063.42272.20382.46472.8282
C21.40961.42542.41042.20061.09472.20383.42272.82822.4647
C32.41041.42542.68033.43072.20001.09633.77382.34601.3585
C41.42542.41042.68032.20003.43073.77381.09631.35852.3460
H51.09472.20063.43072.20002.58544.37362.55943.44263.9218
H62.20061.09472.20003.43072.58542.55944.37363.92183.4426
H73.42272.20381.09633.77384.37362.55944.86513.30232.0653
H82.20383.42273.77381.09632.55944.37364.86512.06533.3023
N92.46472.82822.34601.35853.44263.92183.30232.06531.3648
N102.82822.46471.35852.34603.92183.44262.06533.30231.3648

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.470 C1 C2 H6 122.481
C1 C4 H8 121.290 C1 C4 N9 124.571
C2 C1 C4 116.470 C2 C1 H5 122.481
C2 C3 H7 121.290 C2 C3 N10 124.571
C3 C2 H6 121.049 C3 N10 N9 118.959
C4 C1 H5 121.049 C4 N9 N10 118.959
H7 C3 N10 114.139 H8 C4 N9 114.139
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability