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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-264.116016
Energy at 298.15K-264.121679
HF Energy-264.116016
Nuclear repulsion energy 
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 B97D3/6-31G*
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 3158 3096 15.65      
2 A1 3131 3070 2.86      
3 A1 1580 1549 5.20      
4 A1 1456 1427 0.75      
5 A1 1184 1160 0.02      
6 A1 1153 1130 0.02      
7 A1 1072 1051 9.15      
8 A1 985 966 8.03      
9 A1 667 654 2.71      
10 A2 979 960 0.00      
11 A2 914 896 0.00      
12 A2 747 733 0.00      
13 A2 353 346 0.00      
14 B1 942 924 0.00      
15 B1 734 719 31.78      
16 B1 347 340 8.31      
17 B2 3144 3082 38.90      
18 B2 3126 3065 13.16      
19 B2 1573 1542 4.62      
20 B2 1412 1384 14.10      
21 B2 1287 1261 2.06      
22 B2 1067 1046 1.62      
23 B2 1033 1013 0.93      
24 B2 619 607 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 16330.2 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 16010.2 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 B97D3/6-31G*
ABC
0.20663 0.19651 0.10072

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.696 1.186
C2 0.000 -0.696 1.186
C3 0.000 -1.328 -0.066
C4 0.000 1.328 -0.066
H5 0.000 1.276 2.109
H6 0.000 -1.276 2.109
H7 0.000 -2.416 -0.151
H8 0.000 2.416 -0.151
N9 0.000 0.671 -1.240
N10 0.000 -0.671 -1.240

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.39112.37941.40291.09042.17703.38712.17942.42672.7851
C21.39111.40292.37942.17701.09042.17943.38712.78512.4267
C32.37941.40292.65533.39292.17601.09203.74492.31831.3452
C41.40292.37942.65532.17603.39293.74491.09201.34522.3183
H51.09042.17703.39292.17602.55234.32942.53183.40383.8746
H62.17701.09042.17603.39292.55232.53184.32943.87463.4038
H73.38712.17941.09203.74494.32942.53184.83263.27402.0570
H82.17943.38713.74491.09202.53184.32944.83262.05703.2740
N92.42672.78512.31831.34523.40383.87463.27402.05701.3426
N102.78512.42671.34522.31833.87463.40382.05703.27401.3426

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.924 C1 C2 H6 121.446
C1 C4 H8 120.834 C1 C4 N9 123.248
C2 C1 C4 116.924 C2 C1 H5 121.446
C2 C3 H7 120.834 C2 C3 N10 123.248
C3 C2 H6 121.630 C3 N10 N9 119.828
C4 C1 H5 121.630 C4 N9 N10 119.828
H7 C3 N10 115.918 H8 C4 N9 115.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.120      
2 C -0.120      
3 C 0.034      
4 C 0.034      
5 H 0.160      
6 H 0.160      
7 H 0.163      
8 H 0.163      
9 N -0.237      
10 N -0.237      


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 4.055 4.055
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.266 0.000 0.000
y 0.000 -29.181 0.000
z 0.000 0.000 -37.094
Traceless
 xyz
x -2.128 0.000 0.000
y 0.000 6.999 0.000
z 0.000 0.000 -4.871
Polar
3z2-r2-9.742
x2-y2-6.085
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.043 0.000 0.000
y 0.000 9.529 0.000
z 0.000 0.000 8.653


<r2> (average value of r2) Å2
<r2> 116.760
(<r2>)1/2 10.806