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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-264.017340
Energy at 298.15K-264.023176
HF Energy-264.017340
Nuclear repulsion energy208.306397
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 HSEh1PBE/6-31+G**
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 3241 3094 6.05      
2 A1 3220 3074 0.28      
3 A1 1641 1567 4.44      
4 A1 1498 1431 1.17      
5 A1 1238 1182 0.56      
6 A1 1179 1126 0.16      
7 A1 1113 1063 15.24      
8 A1 1040 993 5.85      
9 A1 682 652 2.32      
10 A2 1021 975 0.00      
11 A2 946 904 0.00      
12 A2 771 736 0.00      
13 A2 372 355 0.00      
14 B1 987 943 0.02      
15 B1 764 730 49.00      
16 B1 375 358 9.42      
17 B2 3230 3084 18.36      
18 B2 3213 3068 2.94      
19 B2 1639 1565 3.43      
20 B2 1448 1382 19.01      
21 B2 1322 1262 1.97      
22 B2 1095 1046 0.31      
23 B2 1058 1010 0.81      
24 B2 631 603 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16861.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16099.5 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 HSEh1PBE/6-31+G**
ABC
0.20974 0.19999 0.10237

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.691 1.177
C2 0.000 -0.691 1.177
C3 0.000 -1.319 -0.068
C4 0.000 1.319 -0.068
H5 0.000 1.271 2.095
H6 0.000 -1.271 2.095
H7 0.000 -2.402 -0.157
H8 0.000 2.402 -0.157
N9 0.000 0.662 -1.228
N10 0.000 -0.662 -1.228

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38202.36491.39521.08562.16633.36862.16982.40512.7592
C21.38201.39522.36492.16631.08562.16983.36862.75922.4051
C32.36491.39522.63843.37502.16361.08643.72232.29511.3327
C41.39522.36492.63842.16363.37503.72231.08641.33272.2951
H51.08562.16633.37502.16362.54294.30872.51963.37783.8437
H62.16631.08562.16363.37502.54292.51964.30873.84373.3778
H73.36862.16981.08643.72234.30872.51964.80403.24532.0433
H82.16983.36863.72231.08642.51964.30874.80402.04333.2453
N92.40512.75922.29511.33273.37783.84373.24532.04331.3233
N102.75922.40511.33272.29513.84373.37782.04333.24531.3233

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.762 C1 C2 H6 122.324
C1 C4 H8 121.445 C1 C4 N9 123.673
C2 C1 C4 116.762 C2 C1 H5 122.324
C2 C3 H7 121.445 C2 C3 N10 123.673
C3 C2 H6 120.913 C3 N10 N9 119.565
C4 C1 H5 120.913 C4 N9 N10 119.565
H7 C3 N10 114.882 H8 C4 N9 114.882
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.093      
2 C 0.093      
3 C -0.363      
4 C -0.363      
5 H 0.176      
6 H 0.176      
7 H 0.172      
8 H 0.172      
9 N -0.079      
10 N -0.079      


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 4.396 4.396
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.396 0.000 0.000
y 0.000 -29.554 0.000
z 0.000 0.000 -38.245
Traceless
 xyz
x -2.496 0.000 0.000
y 0.000 7.766 0.000
z 0.000 0.000 -5.270
Polar
3z2-r2-10.540
x2-y2-6.842
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.940 0.000 0.000
y 0.000 10.064 0.000
z 0.000 0.000 9.590


<r2> (average value of r2) Å2
<r2> 115.820
(<r2>)1/2 10.762