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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-263.590143
Energy at 298.15K-263.595870
HF Energy-262.702250
Nuclear repulsion energy207.079556
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3244 3083 4.63      
2 A1 3221 3060 0.42      
3 A1 1605 1525 5.65      
4 A1 1477 1403 2.46      
5 A1 1297 1232 0.00      
6 A1 1168 1110 0.08      
7 A1 1093 1039 9.86      
8 A1 997 947 5.32      
9 A1 671 637 2.25      
10 A2 949 902 0.00      
11 A2 926 879 0.00      
12 A2 676 643 0.00      
13 A2 349 332 0.00      
14 B1 951 903 0.02      
15 B1 757 719 43.25      
16 B1 366 348 9.15      
17 B2 3232 3071 15.25      
18 B2 3215 3055 4.51      
19 B2 1604 1524 5.54      
20 B2 1425 1354 15.87      
21 B2 1303 1238 2.72      
22 B2 1082 1028 1.41      
23 B2 1056 1004 0.98      
24 B2 620 589 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 16641.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 15812.3 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 MP2/6-311G**
ABC
0.20776 0.19715 0.10116

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.694 1.185
C2 0.000 -0.694 1.185
C3 0.000 -1.323 -0.065
C4 0.000 1.323 -0.065
H5 0.000 1.274 2.102
H6 0.000 -1.274 2.102
H7 0.000 -2.406 -0.154
H8 0.000 2.406 -0.154
N9 0.000 0.671 -1.238
N10 0.000 -0.671 -1.238

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38832.37321.39911.08522.17163.37682.17302.42332.7811
C21.38831.39912.37322.17161.08522.17303.37682.78112.4233
C32.37321.39912.64693.38272.16741.08633.73062.31381.3429
C41.39912.37322.64692.16743.38273.73061.08631.34292.3138
H51.08522.17163.38272.16742.54834.31652.52373.39453.8654
H62.17161.08522.16743.38272.54832.52374.31653.86543.3945
H73.37682.17301.08633.73064.31652.52374.81223.26242.0466
H82.17303.37683.73061.08632.52374.31654.81222.04663.2624
N92.42332.78112.31381.34293.39453.86543.26242.04661.3414
N102.78112.42331.34292.31383.86543.39452.04663.26241.3414

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.729 C1 C2 H6 122.306
C1 C4 H8 121.416 C1 C4 N9 124.188
C2 C1 C4 116.729 C2 C1 H5 122.306
C2 C3 H7 121.416 C2 C3 N10 124.188
C3 C2 H6 120.966 C3 N10 N9 119.083
C4 C1 H5 120.966 C4 N9 N10 119.083
H7 C3 N10 114.396 H8 C4 N9 114.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability