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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-263.500868
Energy at 298.15K-263.506618
HF Energy-262.645377
Nuclear repulsion energy207.138241
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=FULL/6-31G*
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 3262 3074 3.89      
2 A1 3242 3054 0.97      
3 A1 1636 1541 6.82      
4 A1 1504 1417 3.00      
5 A1 1317 1241 0.00      
6 A1 1201 1132 0.19      
7 A1 1109 1045 8.39      
8 A1 1002 944 6.77      
9 A1 680 640 2.49      
10 A2 948 893 0.00      
11 A2 935 881 0.00      
12 A2 706 665 0.00      
13 A2 362 341 0.00      
14 B1 951 896 0.01      
15 B1 764 720 41.01      
16 B1 371 349 9.73      
17 B2 3252 3064 16.25      
18 B2 3236 3049 4.31      
19 B2 1632 1538 5.87      
20 B2 1455 1371 18.01      
21 B2 1327 1251 2.36      
22 B2 1106 1042 1.95      
23 B2 1070 1008 1.16      
24 B2 629 593 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 16847.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 15874.0 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=FULL/6-31G*
ABC
0.20746 0.19777 0.10125

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.692 1.182
C2 0.000 -0.692 1.182
C3 0.000 -1.324 -0.063
C4 0.000 1.324 -0.063
H5 0.000 1.271 2.101
H6 0.000 -1.271 2.101
H7 0.000 -2.408 -0.149
H8 0.000 2.408 -0.149
N9 0.000 0.674 -1.237
N10 0.000 -0.674 -1.237

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38472.36991.39601.08602.16773.37362.17092.41912.7781
C21.38471.39602.36992.16771.08602.17093.37362.77812.4191
C32.36991.39602.64893.37902.16441.08703.73352.31761.3426
C41.39602.36992.64892.16443.37903.73351.08701.34262.3176
H51.08602.16773.37902.16442.54194.31202.52023.39113.8632
H62.16771.08602.16443.37902.54192.52024.31203.86323.3911
H73.37362.17091.08703.73354.31202.52024.81613.26852.0479
H82.17093.37363.73351.08702.52024.31204.81612.04793.2685
N92.41912.77812.31761.34263.39113.86323.26852.04791.3473
N102.77812.41911.34262.31763.86323.39112.04793.26851.3473

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.923 C1 C2 H6 122.193
C1 C4 H8 121.427 C1 C4 N9 124.083
C2 C1 C4 116.923 C2 C1 H5 122.193
C2 C3 H7 121.427 C2 C3 N10 124.083
C3 C2 H6 120.884 C3 N10 N9 118.993
C4 C1 H5 120.884 C4 N9 N10 118.993
H7 C3 N10 114.489 H8 C4 N9 114.489
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability