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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-263.648824
Energy at 298.15K-263.654641
HF Energy-262.670934
Nuclear repulsion energy207.592893
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3265 3084 2.24      
2 A1 3238 3058 0.10      
3 A1 1605 1516 6.49      
4 A1 1483 1401 2.48      
5 A1 1326 1252 0.01      
6 A1 1175 1109 0.09      
7 A1 1098 1037 8.90      
8 A1 1002 946 5.36      
9 A1 668 631 3.05      
10 A2 1016 959 0.00      
11 A2 956 903 0.00      
12 A2 766 723 0.00      
13 A2 370 350 0.00      
14 B1 988 933 0.01      
15 B1 776 733 31.84      
16 B1 371 351 9.11      
17 B2 3252 3072 7.39      
18 B2 3234 3054 5.24      
19 B2 1604 1515 6.25      
20 B2 1427 1348 15.97      
21 B2 1311 1238 2.92      
22 B2 1087 1027 2.12      
23 B2 1060 1001 1.43      
24 B2 616 582 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 16846.0 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 15911.1 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 MP2/6-31G(2df,p)
ABC
0.20880 0.19818 0.10167

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.692 1.181
C2 0.000 -0.692 1.181
C3 0.000 -1.320 -0.064
C4 0.000 1.320 -0.064
H5 0.000 1.271 2.096
H6 0.000 -1.271 2.096
H7 0.000 -2.401 -0.149
H8 0.000 2.401 -0.149
N9 0.000 0.670 -1.236
N10 0.000 -0.670 -1.236

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38422.36581.39421.08302.16613.36692.16552.41702.7742
C21.38421.39422.36582.16611.08302.16553.36692.77422.4170
C32.36581.39422.63943.37322.16061.08453.72152.30911.3401
C41.39422.36582.63942.16063.37323.72151.08451.34012.3091
H51.08302.16613.37322.16062.54244.30422.51363.38593.8562
H62.16611.08302.16063.37322.54242.51364.30423.85623.3859
H73.36692.16551.08453.72154.30422.51364.80173.25732.0438
H82.16553.36693.72151.08452.51364.30424.80172.04383.2573
N92.41702.77422.30911.34013.38593.85623.25732.04381.3398
N102.77422.41701.34012.30913.85623.38592.04383.25731.3398

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.753 C1 C2 H6 122.325
C1 C4 H8 121.267 C1 C4 N9 124.240
C2 C1 C4 116.753 C2 C1 H5 122.325
C2 C3 H7 121.267 C2 C3 N10 124.240
C3 C2 H6 120.922 C3 N10 N9 119.007
C4 C1 H5 120.922 C4 N9 N10 119.007
H7 C3 N10 114.493 H8 C4 N9 114.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability