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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-262.699951
Energy at 298.15K-262.706111
Nuclear repulsion energy210.529179
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3385 3061 9.75      
2 A1 3364 3042 4.26      
3 A1 1778 1608 8.31      
4 A1 1625 1470 1.07      
5 A1 1276 1154 0.34      
6 A1 1220 1104 7.99      
7 A1 1164 1052 8.01      
8 A1 1043 943 16.26      
9 A1 736 665 4.97      
10 A2 1127 1019 0.00      
11 A2 1045 945 0.00      
12 A2 834 754 0.00      
13 A2 432 391 0.00      
14 B1 1086 983 0.00      
15 B1 845 765 52.00      
16 B1 448 405 9.91      
17 B2 3374 3051 43.94      
18 B2 3354 3033 1.86      
19 B2 1783 1612 1.76      
20 B2 1578 1428 27.87      
21 B2 1437 1300 4.14      
22 B2 1162 1051 1.51      
23 B2 1138 1030 2.37      
24 B2 682 617 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 17957.3 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 16240.5 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 HF/6-311G*
ABC
0.21379 0.20444 0.10450

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.683 1.169
C2 0.000 -0.683 1.169
C3 0.000 -1.308 -0.077
C4 0.000 1.308 -0.077
H5 0.000 1.261 2.074
H6 0.000 -1.261 2.074
H7 0.000 -2.379 -0.164
H8 0.000 2.379 -0.164
N9 0.000 0.654 -1.209
N10 0.000 -0.654 -1.209

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.36592.34881.39411.07412.14473.33962.15732.37882.7285
C21.36591.39412.34882.14471.07412.15733.33962.72852.3788
C32.34881.39412.61633.35112.15171.07433.68812.26541.3080
C41.39412.34882.61632.15173.35113.68811.07431.30802.2654
H51.07412.14473.35112.15172.52274.27342.50193.33943.8014
H62.14471.07412.15173.35112.52272.50194.27343.80143.3394
H73.33962.15731.07433.68814.27342.50194.75793.20792.0170
H82.15733.33963.68811.07432.50194.27344.75792.01703.2079
N92.37882.72852.26541.30803.33943.80143.20792.01701.3078
N102.72852.37881.30802.26543.80143.33942.01703.20791.3078

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.645 C1 C2 H6 122.579
C1 C4 H8 121.304 C1 C4 N9 123.341
C2 C1 C4 116.645 C2 C1 H5 122.579
C2 C3 H7 121.304 C2 C3 N10 123.341
C3 C2 H6 120.776 C3 N10 N9 120.014
C4 C1 H5 120.776 C4 N9 N10 120.014
H7 C3 N10 115.355 H8 C4 N9 115.355
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.239 -0.173   -0.243
2 C -0.239 -0.173   -0.243
3 C -0.023 0.398   0.432
4 C -0.023 0.398   0.432
5 H 0.237 0.126   0.165
6 H 0.237 0.126   0.165
7 H 0.243 -0.019   -0.009
8 H 0.243 -0.019   -0.009
9 N -0.218 -0.333   -0.345
10 N -0.218 -0.333   -0.345


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 4.379 4.379
CHELPG        
AIM        
ESP 0.000 0.000 4.265 4.265


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.657 0.000 0.000
y 0.000 -29.299 0.000
z 0.000 0.000 -38.048
Traceless
 xyz
x -2.983 0.000 0.000
y 0.000 8.053 0.000
z 0.000 0.000 -5.070
Polar
3z2-r2-10.139
x2-y2-7.358
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.609 0.000 0.000
y 0.000 9.019 0.000
z 0.000 0.000 8.201


<r2> (average value of r2) Å2
<r2> 113.883
(<r2>)1/2 10.672