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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-264.266630
Energy at 298.15K-264.272297
Nuclear repulsion energy206.137616
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/6-311G**
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 3112 3100 13.33      
2 A1 3085 3073 1.08      
3 A1 1542 1536 5.43      
4 A1 1419 1414 1.29      
5 A1 1148 1143 0.00      
6 A1 1120 1116 1.01      
7 A1 1041 1037 8.07      
8 A1 950 947 9.08      
9 A1 661 658 2.51      
10 A2 979 975 0.00      
11 A2 910 906 0.00      
12 A2 742 739 0.00      
13 A2 352 350 0.00      
14 B1 944 940 0.04      
15 B1 734 731 39.23      
16 B1 347 345 8.62      
17 B2 3098 3086 28.08      
18 B2 3080 3068 10.44      
19 B2 1531 1525 5.37      
20 B2 1388 1383 13.47      
21 B2 1263 1258 2.19      
22 B2 1048 1044 1.60      
23 B2 1023 1019 0.72      
24 B2 616 614 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 16065.9 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 16003.2 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 BLYP/6-311G**
ABC
0.20530 0.19596 0.10026

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.696 1.188
C2 0.000 -0.696 1.188
C3 0.000 -1.332 -0.065
C4 0.000 1.332 -0.065
H5 0.000 1.276 2.111
H6 0.000 -1.276 2.111
H7 0.000 -2.421 -0.150
H8 0.000 2.421 -0.150
N9 0.000 0.676 -1.242
N10 0.000 -0.676 -1.242

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.39182.38361.40501.09042.17763.39132.18242.43022.7909
C21.39181.40502.38362.17761.09042.18243.39132.79092.4302
C32.38361.40502.66393.39672.17641.09193.75352.32811.3476
C41.40502.38362.66392.17643.39673.75351.09191.34762.3281
H51.09042.17763.39672.17642.55304.33322.53333.40643.8804
H62.17761.09042.17643.39672.55302.53334.33323.88043.4064
H73.39132.18241.09193.75354.33322.53334.84123.28432.0582
H82.18243.39133.75351.09192.53334.33324.84122.05823.2843
N92.43022.79092.32811.34763.40643.88043.28432.05821.3530
N102.79092.43021.34762.32813.88043.40642.05823.28431.3530

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.919 C1 C2 H6 122.173
C1 C4 H8 121.358 C1 C4 N9 123.975
C2 C1 C4 116.919 C2 C1 H5 122.173
C2 C3 H7 121.358 C2 C3 N10 123.975
C3 C2 H6 120.908 C3 N10 N9 119.105
C4 C1 H5 120.908 C4 N9 N10 119.105
H7 C3 N10 114.666 H8 C4 N9 114.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.089      
2 C -0.089      
3 C 0.026      
4 C 0.026      
5 H 0.104      
6 H 0.104      
7 H 0.114      
8 H 0.114      
9 N -0.156      
10 N -0.156      


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 -36.009 0.000 0.000
y 0.000 -30.011 0.000
z 0.000 0.000 -38.150
Traceless
 xyz
x -1.929 0.000 0.000
y 0.000 7.069 0.000
z 0.000 0.000 -5.140
Polar
3z2-r2-10.280
x2-y2-5.998
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.773 0.000 0.000
y 0.000 10.040 0.000
z 0.000 0.000 9.100


<r2> (average value of r2) Å2
<r2> 117.718
(<r2>)1/2 10.850