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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-264.189985
Energy at 298.15K-264.195799
Nuclear repulsion energy208.028453
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 B3PW91/6-31G**
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 3228 3093 6.54      
2 A1 3201 3068 1.09      
3 A1 1633 1565 6.23      
4 A1 1493 1431 1.29      
5 A1 1225 1174 0.22      
6 A1 1178 1129 0.10      
7 A1 1108 1062 13.69      
8 A1 1031 988 6.96      
9 A1 680 652 2.85      
10 A2 1019 976 0.00      
11 A2 945 906 0.00      
12 A2 772 740 0.00      
13 A2 370 355 0.00      
14 B1 981 940 0.00      
15 B1 763 731 35.60      
16 B1 371 356 9.03      
17 B2 3214 3081 19.70      
18 B2 3196 3063 9.06      
19 B2 1630 1562 3.70      
20 B2 1445 1385 19.00      
21 B2 1318 1263 1.92      
22 B2 1092 1047 0.74      
23 B2 1053 1009 1.58      
24 B2 629 603 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16787.1 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 16088.7 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 B3PW91/6-31G**
ABC
0.20929 0.19937 0.10211

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.691 1.179
C2 0.000 -0.691 1.179
C3 0.000 -1.320 -0.068
C4 0.000 1.320 -0.068
H5 0.000 1.271 2.097
H6 0.000 -1.271 2.097
H7 0.000 -2.404 -0.153
H8 0.000 2.404 -0.153
N9 0.000 0.665 -1.230
N10 0.000 -0.665 -1.230

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38262.36601.39591.08572.16673.36932.16922.40902.7642
C21.38261.39592.36602.16671.08572.16923.36932.76422.4090
C32.36601.39592.63963.37612.16471.08723.72442.29971.3344
C41.39592.36602.63962.16473.37613.72441.08721.33442.2997
H51.08572.16673.37612.16472.54284.30892.51843.38153.8489
H62.16671.08572.16473.37612.54282.51844.30893.84893.3815
H73.36932.16921.08723.72444.30892.51844.80733.25172.0457
H82.16923.36933.72441.08722.51844.30894.80732.04573.2517
N92.40902.76422.29971.33443.38153.84893.25172.04571.3290
N102.76422.40901.33442.29973.84893.38152.04573.25171.3290

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.759 C1 C2 H6 122.296
C1 C4 H8 121.260 C1 C4 N9 123.830
C2 C1 C4 116.759 C2 C1 H5 122.296
C2 C3 H7 121.260 C2 C3 N10 123.830
C3 C2 H6 120.945 C3 N10 N9 119.412
C4 C1 H5 120.945 C4 N9 N10 119.412
H7 C3 N10 114.910 H8 C4 N9 114.910
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.109      
2 C -0.109      
3 C 0.068      
4 C 0.068      
5 H 0.147      
6 H 0.147      
7 H 0.150      
8 H 0.150      
9 N -0.255      
10 N -0.255      


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 4.140 4.140
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.371 0.000 0.000
y 0.000 -28.927 0.000
z 0.000 0.000 -37.058
Traceless
 xyz
x -2.379 0.000 0.000
y 0.000 7.288 0.000
z 0.000 0.000 -4.908
Polar
3z2-r2-9.817
x2-y2-6.444
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 115.459
(<r2>)1/2 10.745