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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: HF/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-262.671751
Energy at 298.15K-262.677921
Nuclear repulsion energy210.042836
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 HF/cc-pVDZ
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 3384 3073 5.09      
2 A1 3362 3052 2.61      
3 A1 1780 1616 8.13      
4 A1 1618 1469 1.19      
5 A1 1263 1147 0.68      
6 A1 1224 1111 5.44      
7 A1 1168 1061 10.37      
8 A1 1062 965 15.97      
9 A1 733 665 5.34      
10 A2 1124 1021 0.00      
11 A2 1041 945 0.00      
12 A2 838 761 0.00      
13 A2 433 393 0.00      
14 B1 1083 984 0.00      
15 B1 842 764 41.91      
16 B1 446 405 9.98      
17 B2 3372 3062 27.44      
18 B2 3352 3044 2.59      
19 B2 1790 1626 1.60      
20 B2 1565 1421 29.33      
21 B2 1424 1293 3.43      
22 B2 1161 1054 0.77      
23 B2 1133 1029 3.14      
24 B2 679 617 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 17938.0 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 16287.7 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 HF/cc-pVDZ
ABC
0.21297 0.20346 0.10405

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.685 1.171
C2 0.000 -0.685 1.171
C3 0.000 -1.310 -0.077
C4 0.000 1.310 -0.077
H5 0.000 1.267 2.082
H6 0.000 -1.267 2.082
H7 0.000 -2.388 -0.163
H8 0.000 2.388 -0.163
N9 0.000 0.654 -1.213
N10 0.000 -0.654 -1.213

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.37032.35331.39561.08112.15443.35072.16382.38402.7340
C21.37031.39562.35332.15441.08112.16383.35072.73402.3840
C32.35331.39562.62023.36202.15941.08163.69932.26861.3120
C41.39562.35332.62022.15943.36203.69931.08161.31202.2686
H51.08112.15443.36202.15942.53424.29012.51013.35153.8139
H62.15441.08112.15943.36202.53422.51014.29013.81393.3515
H73.35072.16381.08163.69934.29012.51014.77643.21772.0272
H82.16383.35073.69931.08162.51014.29014.77642.02723.2177
N92.38402.73402.26861.31203.35153.81393.21772.02721.3073
N102.73402.38401.31202.26863.81393.35152.02723.21771.3073

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.602 C1 C2 H6 122.569
C1 C4 H8 121.210 C1 C4 N9 123.376
C2 C1 C4 116.602 C2 C1 H5 122.569
C2 C3 H7 121.210 C2 C3 N10 123.376
C3 C2 H6 120.829 C3 N10 N9 120.022
C4 C1 H5 120.829 C4 N9 N10 120.022
H7 C3 N10 115.415 H8 C4 N9 115.415
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.045 -0.157    
2 C -0.045 -0.157    
3 C 0.141 0.370    
4 C 0.141 0.370    
5 H 0.043 0.118    
6 H 0.043 0.118    
7 H 0.049 -0.012    
8 H 0.049 -0.012    
9 N -0.188 -0.318    
10 N -0.188 -0.318    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 4.216 4.216
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.421 0.000 0.000
y 0.000 -29.363 0.000
z 0.000 0.000 -37.823
Traceless
 xyz
x -2.828 0.000 0.000
y 0.000 7.759 0.000
z 0.000 0.000 -4.931
Polar
3z2-r2-9.862
x2-y2-7.057
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.337 0.000 0.000
y 0.000 9.078 0.000
z 0.000 0.000 8.119


<r2> (average value of r2) Å2
<r2> 114.242
(<r2>)1/2 10.688