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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-263.609113
Energy at 298.15K 
HF Energy-262.722824
Nuclear repulsion energy207.699789
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/TZVP
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 3259 3089 4.18      
2 A1 3236 3068 0.22      
3 A1 1610 1526 4.57      
4 A1 1487 1409 2.07      
5 A1 1283 1217 0.00      
6 A1 1179 1118 0.14      
7 A1 1096 1039 8.79      
8 A1 991 940 6.92      
9 A1 677 641 1.67      
10 A2 844 800 0.00      
11 A2 809 767 0.00      
12 A2 333 315 0.00      
13 A2 906i 859i 0.00      
14 B1 798 756 1.30      
15 B1 721 683 43.65      
16 B1 334 316 8.90      
17 B2 3246 3077 13.99      
18 B2 3230 3062 3.74      
19 B2 1606 1523 5.10      
20 B2 1436 1361 14.79      
21 B2 1317 1248 2.82      
22 B2 1088 1031 1.26      
23 B2 1054 999 0.37      
24 B2 623 591 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15674.9 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 14858.2 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/TZVP
ABC
0.20895 0.19844 0.10178

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.691 1.180
C2 0.000 -0.691 1.180
C3 0.000 -1.319 -0.063
C4 0.000 1.319 -0.063
H5 0.000 1.270 2.094
H6 0.000 -1.270 2.094
H7 0.000 -2.398 -0.150
H8 0.000 2.398 -0.150
N9 0.000 0.671 -1.235
N10 0.000 -0.671 -1.235

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38212.36381.39331.08192.16353.36352.16422.41552.7728
C21.38211.39332.36382.16351.08192.16423.36352.77282.4155
C32.36381.39332.63853.37042.15811.08263.71872.30941.3393
C41.39332.36382.63852.15813.37043.71871.08261.33932.3094
H51.08192.16353.37042.15812.54004.30022.51163.38283.8537
H62.16351.08192.15813.37042.54002.51164.30023.85373.3828
H73.36352.16421.08263.71874.30022.51164.79683.25552.0404
H82.16423.36353.71871.08262.51164.30024.79682.04043.2555
N92.41552.77282.30941.33933.38283.85373.25552.04041.3416
N102.77282.41551.33932.30943.85373.38282.04043.25551.3416

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.802 C1 C2 H6 122.353
C1 C4 H8 121.375 C1 C4 N9 124.237
C2 C1 C4 116.802 C2 C1 H5 122.353
C2 C3 H7 121.375 C2 C3 N10 124.237
C3 C2 H6 120.844 C3 N10 N9 118.961
C4 C1 H5 120.844 C4 N9 N10 118.961
H7 C3 N10 114.388 H8 C4 N9 114.388
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability