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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-262.650029
Energy at 298.15K-262.656187
HF Energy-262.650029
Nuclear repulsion energy210.340159
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 HF/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 3409 3063 6.02      
2 A1 3389 3045 4.55      
3 A1 1790 1608 9.26      
4 A1 1633 1468 0.86      
5 A1 1284 1154 0.36      
6 A1 1231 1106 5.53      
7 A1 1177 1058 8.89      
8 A1 1061 953 15.97      
9 A1 737 662 5.01      
10 A2 1141 1025 0.00      
11 A2 1054 947 0.00      
12 A2 838 753 0.00      
13 A2 435 391 0.00      
14 B1 1095 984 0.05      
15 B1 853 766 42.25      
16 B1 448 403 10.56      
17 B2 3398 3054 36.88      
18 B2 3379 3036 1.77      
19 B2 1794 1612 1.51      
20 B2 1588 1427 28.86      
21 B2 1445 1298 3.56      
22 B2 1173 1054 2.07      
23 B2 1139 1023 2.60      
24 B2 682 613 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 18085.5 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 16249.8 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 HF/6-31G*
ABC
0.21326 0.20421 0.10432

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.684 1.169
C2 0.000 -0.684 1.169
C3 0.000 -1.310 -0.076
C4 0.000 1.310 -0.076
H5 0.000 1.260 2.076
H6 0.000 -1.260 2.076
H7 0.000 -2.381 -0.161
H8 0.000 2.381 -0.161
N9 0.000 0.655 -1.211
N10 0.000 -0.655 -1.211

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.36742.35081.39411.07422.14493.34122.15692.38002.7304
C21.36741.39412.35082.14491.07422.15693.34122.73042.3800
C32.35081.39412.62023.35222.15221.07433.69212.26891.3101
C41.39412.35082.62022.15223.35223.69211.07431.31012.2689
H51.07422.14493.35222.15222.52084.27372.50203.34143.8035
H62.14491.07422.15223.35222.52082.50204.27373.80353.3414
H73.34122.15691.07433.69214.27372.50204.76213.21202.0200
H82.15693.34123.69211.07432.50204.27374.76212.02003.2120
N92.38002.73042.26891.31013.34143.80353.21202.02001.3096
N102.73042.38001.31012.26893.80353.34142.02003.21201.3096

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.702 C1 C2 H6 122.473
C1 C4 H8 121.263 C1 C4 N9 123.285
C2 C1 C4 116.702 C2 C1 H5 122.473
C2 C3 H7 121.263 C2 C3 N10 123.285
C3 C2 H6 120.825 C3 N10 N9 120.013
C4 C1 H5 120.825 C4 N9 N10 120.013
H7 C3 N10 115.452 H8 C4 N9 115.452
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.203      
2 C -0.203      
3 C 0.027      
4 C 0.027      
5 H 0.230      
6 H 0.230      
7 H 0.222      
8 H 0.222      
9 N -0.275      
10 N -0.275      


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 4.395 4.395
CHELPG 0.000 0.000 4.198 4.198
AIM 0.000 0.000 -1.619 1.619
ESP 0.000 0.000 4.280 4.280


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.184 0.000 0.000
y 0.000 -29.153 -0.010
z 0.000 -0.010 -37.862
Traceless
 xyz
x -2.676 0.000 0.000
y 0.000 7.870 -0.010
z 0.000 -0.010 -5.193
Polar
3z2-r2-10.386
x2-y2-7.031
xy0.000
xz0.000
yz-0.010


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.956 0.000 0.000
y 0.000 8.776 -0.004
z 0.000 -0.004 7.956


<r2> (average value of r2) Å2
<r2> 113.871
(<r2>)1/2 10.671