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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-262.747476
Energy at 298.15K-262.753652
HF Energy-262.747476
Nuclear repulsion energy210.981240
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/Def2TZVPP
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 3360 3046 7.01      
2 A1 3335 3023 1.15      
3 A1 1769 1604 7.13      
4 A1 1622 1470 1.11      
5 A1 1273 1154 0.39      
6 A1 1214 1101 6.05      
7 A1 1159 1050 7.46      
8 A1 1036 939 17.46      
9 A1 734 665 5.66      
10 A2 1141 1034 0.00      
11 A2 1052 954 0.00      
12 A2 845 766 0.00      
13 A2 436 395 0.00      
14 B1 1098 995 0.04      
15 B1 851 772 51.72      
16 B1 447 405 9.22      
17 B2 3347 3034 25.82      
18 B2 3328 3017 5.26      
19 B2 1774 1608 1.61      
20 B2 1576 1429 26.80      
21 B2 1436 1302 4.45      
22 B2 1163 1054 2.02      
23 B2 1140 1033 2.37      
24 B2 683 619 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 17910.0 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 16233.6 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/Def2TZVPP
ABC
0.21437 0.20568 0.10497

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.685 1.163
C2 0.000 -0.685 1.163
C3 0.000 -1.303 -0.069
C4 0.000 1.303 -0.069
H5 0.000 1.249 2.074
H6 0.000 -1.249 2.074
H7 0.000 -2.370 -0.156
H8 0.000 2.370 -0.156
N9 0.000 0.642 -1.211
N10 0.000 -0.642 -1.211

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.36952.33861.37851.07152.13763.32702.13982.37432.7195
C21.36951.37852.33862.13761.07152.13983.32702.71952.3743
C32.33861.37852.60603.33242.14361.07003.67362.25551.3193
C41.37852.33862.60602.14363.33243.67361.07001.31932.2555
H51.07152.13763.33242.14362.49804.25052.49573.34043.7902
H62.13761.07152.14363.33242.49802.49574.25053.79023.3404
H73.32702.13981.07003.67364.25052.49574.73903.19092.0240
H82.13983.32703.67361.07002.49574.25054.73902.02403.1909
N92.37432.71952.25551.31933.34043.79023.19092.02401.2841
N102.71952.37431.31932.25553.79023.34042.02403.19091.2841

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.648 C1 C2 H6 121.777
C1 C4 H8 121.318 C1 C4 N9 123.286
C2 C1 C4 116.648 C2 C1 H5 121.777
C2 C3 H7 121.318 C2 C3 N10 123.286
C3 C2 H6 121.575 C3 N10 N9 120.065
C4 C1 H5 121.575 C4 N9 N10 120.065
H7 C3 N10 115.396 H8 C4 N9 115.396
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.071      
2 C -0.071      
3 C 0.065      
4 C 0.065      
5 H 0.105      
6 H 0.105      
7 H 0.092      
8 H 0.092      
9 N -0.192      
10 N -0.192      


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 4.316 4.316
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.606 0.000 0.000
y 0.000 -29.439 0.000
z 0.000 0.000 -38.021
Traceless
 xyz
x -2.877 0.000 0.000
y 0.000 7.875 0.000
z 0.000 0.000 -4.998
Polar
3z2-r2-9.996
x2-y2-7.168
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.911 0.000 0.000
y 0.000 9.577 0.000
z 0.000 0.000 8.880


<r2> (average value of r2) Å2
<r2> 113.501
(<r2>)1/2 10.654