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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-264.179715
Energy at 298.15K-264.185411
HF Energy-264.179715
Nuclear repulsion energy207.067274
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 B97D3/6-311G**
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 3143 3098 15.72      
2 A1 3114 3069 1.22      
3 A1 1565 1542 5.10      
4 A1 1439 1419 1.26      
5 A1 1164 1147 0.01      
6 A1 1141 1125 0.11      
7 A1 1062 1047 10.96      
8 A1 980 966 8.17      
9 A1 666 657 2.62      
10 A2 984 969 0.00      
11 A2 913 900 0.00      
12 A2 749 738 0.00      
13 A2 351 346 0.00      
14 B1 949 935 0.03      
15 B1 735 724 40.17      
16 B1 345 341 8.83      
17 B2 3129 3084 31.25      
18 B2 3109 3065 13.62      
19 B2 1557 1535 5.11      
20 B2 1398 1378 14.55      
21 B2 1275 1257 2.33      
22 B2 1059 1044 1.23      
23 B2 1033 1018 0.87      
24 B2 621 612 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 16240.0 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 16007.8 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 B97D3/6-311G**
ABC
0.20740 0.19749 0.10116

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.694 1.184
C2 0.000 -0.694 1.184
C3 0.000 -1.326 -0.066
C4 0.000 1.326 -0.066
H5 0.000 1.273 2.104
H6 0.000 -1.273 2.104
H7 0.000 -2.412 -0.152
H8 0.000 2.412 -0.152
N9 0.000 0.669 -1.237
N10 0.000 -0.669 -1.237

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38822.37511.40011.08782.17223.38092.17602.42072.7781
C21.38821.40012.37512.17221.08782.17603.38092.77812.4207
C32.37511.40012.65133.38602.17101.08953.73842.31331.3423
C41.40012.37512.65132.17103.38603.73841.08951.34232.3133
H51.08782.17223.38602.17102.54654.32112.52753.39553.8650
H62.17221.08782.17103.38602.54652.52754.32113.86503.3955
H73.38092.17601.08953.73844.32112.52754.82353.26652.0524
H82.17603.38093.73841.08952.52754.32114.82352.05243.2665
N92.42072.77812.31331.34233.39553.86503.26652.05241.3388
N102.77812.42071.34232.31333.86503.39552.05243.26651.3388

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.940 C1 C2 H6 121.451
C1 C4 H8 120.857 C1 C4 N9 123.212
C2 C1 C4 116.940 C2 C1 H5 121.451
C2 C3 H7 120.857 C2 C3 N10 123.212
C3 C2 H6 121.609 C3 N10 N9 119.848
C4 C1 H5 121.609 C4 N9 N10 119.848
H7 C3 N10 115.931 H8 C4 N9 115.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.094      
2 C -0.094      
3 C 0.045      
4 C 0.045      
5 H 0.105      
6 H 0.105      
7 H 0.118      
8 H 0.118      
9 N -0.174      
10 N -0.174      


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 4.071 4.071
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.734 0.000 0.000
y 0.000 -29.558 0.000
z 0.000 0.000 -37.706
Traceless
 xyz
x -2.102 0.000 0.000
y 0.000 7.162 0.000
z 0.000 0.000 -5.060
Polar
3z2-r2-10.120
x2-y2-6.176
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.778 0.000 0.000
y 0.000 9.931 0.000
z 0.000 0.000 9.047


<r2> (average value of r2) Å2
<r2> 116.649
(<r2>)1/2 10.800