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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-264.118428
Energy at 298.15K-264.124088
Nuclear repulsion energy203.904747
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 BLYP/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 3154 3130 7.87      
2 A1 3134 3111 8.37      
3 A1 1547 1535 6.11      
4 A1 1422 1411 4.70      
5 A1 1184 1175 0.05      
6 A1 1114 1105 1.63      
7 A1 1025 1017 1.63      
8 A1 879 872 5.84      
9 A1 666 661 1.59      
10 A2 1000 992 0.00      
11 A2 926 918 0.00      
12 A2 740 734 0.00      
13 A2 358 356 0.00      
14 B1 961 954 0.10      
15 B1 747 741 37.38      
16 B1 350 348 9.54      
17 B2 3144 3120 39.20      
18 B2 3123 3099 0.02      
19 B2 1529 1517 4.74      
20 B2 1406 1396 14.68      
21 B2 1267 1257 2.05      
22 B2 1061 1053 2.60      
23 B2 1009 1001 0.07      
24 B2 623 619 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 16183.5 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 16060.5 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 BLYP/6-31G
ABC
0.19997 0.19252 0.09809

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.701 1.195
C2 0.000 -0.701 1.195
C3 0.000 -1.350 -0.058
C4 0.000 1.350 -0.058
H5 0.000 1.277 2.122
H6 0.000 -1.277 2.122
H7 0.000 -2.439 -0.138
H8 0.000 2.439 -0.138
N9 0.000 0.694 -1.258
N10 0.000 -0.694 -1.258

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.40122.40341.41171.09202.18463.41082.19062.45252.8214
C21.40121.41172.40342.18461.09202.19063.41082.82142.4525
C32.40341.41172.70013.41452.18181.09173.78972.37001.3667
C41.41172.40342.70012.18183.41453.78971.09171.36672.3700
H51.09202.18463.41452.18182.55504.34972.54123.42963.9127
H62.18461.09202.18183.41452.55502.54124.34973.91273.4296
H73.41082.19061.09173.78974.34972.54124.87763.32692.0728
H82.19063.41083.78971.09172.54124.34974.87762.07283.3269
N92.45252.82142.37001.36673.42963.91273.32692.07281.3884
N102.82142.45251.36672.37003.91273.42962.07283.32691.3884

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 117.390 C1 C2 H6 121.888
C1 C4 H8 121.579 C1 C4 N9 123.932
C2 C1 C4 117.390 C2 C1 H5 121.888
C2 C3 H7 121.579 C2 C3 N10 123.932
C3 C2 H6 120.722 C3 N10 N9 118.678
C4 C1 H5 120.722 C4 N9 N10 118.678
H7 C3 N10 114.489 H8 C4 N9 114.489
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.066      
2 C -0.066      
3 C 0.008      
4 C 0.008      
5 H 0.128      
6 H 0.128      
7 H 0.141      
8 H 0.141      
9 N -0.210      
10 N -0.210      


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 4.508 4.508
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.638 0.000 0.000
y 0.000 -29.881 0.000
z 0.000 0.000 -38.785
Traceless
 xyz
x -1.305 0.000 0.000
y 0.000 7.330 0.000
z 0.000 0.000 -6.025
Polar
3z2-r2-12.050
x2-y2-5.757
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> 119.744
(<r2>)1/2 10.943