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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-263.108537
Energy at 298.15K-263.114111
HF Energy-262.540396
Nuclear repulsion energy201.522964
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/SDD
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 3233 3121 9.24      
2 A1 3207 3096 3.50      
3 A1 1552 1498 5.22      
4 A1 1414 1365 7.62      
5 A1 1189 1148 0.30      
6 A1 1138 1099 0.89      
7 A1 1023 987 4.45      
8 A1 851 822 3.70      
9 A1 658 635 0.98      
10 A2 901 869 0.00      
11 A2 847 818 0.00      
12 A2 732 707 0.00      
13 A2 354 341 0.00      
14 B1 884 853 0.03      
15 B1 729 704 66.68      
16 B1 360 348 10.31      
17 B2 3220 3108 27.65      
18 B2 3192 3081 0.03      
19 B2 1529 1476 6.39      
20 B2 1410 1361 15.42      
21 B2 1259 1215 2.04      
22 B2 1073 1036 0.74      
23 B2 1020 985 0.85      
24 B2 614 593 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 16193.8 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 15631.9 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/SDD
ABC
0.19515 0.18791 0.09573

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.708 1.210
C2 0.000 -0.708 1.210
C3 0.000 -1.368 -0.057
C4 0.000 1.368 -0.057
H5 0.000 1.285 2.137
H6 0.000 -1.285 2.137
H7 0.000 -2.456 -0.142
H8 0.000 2.456 -0.142
N9 0.000 0.707 -1.274
N10 0.000 -0.707 -1.274

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.41532.43161.42881.09202.19803.44092.21072.48392.8583
C21.41531.42882.43162.19801.09202.21073.44092.85832.4839
C32.43161.42882.73523.44272.19551.09203.82482.40481.3846
C41.42882.43162.73522.19553.44273.82481.09201.38462.4048
H51.09202.19803.44272.19552.57094.38132.56243.45933.9498
H62.19801.09202.19553.44272.57092.56244.38133.94983.4593
H73.44092.21071.09203.82484.38132.56244.91263.35922.0835
H82.21073.44093.82481.09202.56244.38134.91262.08353.3592
N92.48392.85832.40481.38463.45933.94983.35922.08351.4133
N102.85832.48391.38462.40483.94983.45932.08353.35921.4133

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 117.510 C1 C2 H6 121.946
C1 C4 H8 121.992 C1 C4 N9 123.977
C2 C1 C4 117.510 C2 C1 H5 121.946
C2 C3 H7 121.992 C2 C3 N10 123.977
C3 C2 H6 120.544 C3 N10 N9 118.513
C4 C1 H5 120.544 C4 N9 N10 118.513
H7 C3 N10 114.032 H8 C4 N9 114.032
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability