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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: wB97X-D/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-264.206865
Energy at 298.15K-264.212740
HF Energy-264.206865
Nuclear repulsion energy208.243063
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 wB97X-D/cc-pVDZ
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 3246 3092 5.91      
2 A1 3226 3073 0.45      
3 A1 1651 1573 4.04      
4 A1 1506 1435 1.35      
5 A1 1215 1157 0.21      
6 A1 1187 1131 0.12      
7 A1 1114 1061 14.85      
8 A1 1036 987 7.37      
9 A1 687 655 2.35      
10 A2 1034 985 0.00      
11 A2 946 901 0.00      
12 A2 774 737 0.00      
13 A2 379 361 0.00      
14 B1 990 943 0.03      
15 B1 770 734 49.67      
16 B1 380 362 10.15      
17 B2 3235 3081 20.10      
18 B2 3219 3066 2.24      
19 B2 1651 1573 2.99      
20 B2 1457 1388 19.69      
21 B2 1332 1269 2.12      
22 B2 1100 1047 0.40      
23 B2 1063 1012 0.86      
24 B2 636 606 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16914.7 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 16113.0 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 wB97X-D/cc-pVDZ
ABC
0.20946 0.20003 0.10232

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.692 1.175
C2 0.000 -0.692 1.175
C3 0.000 -1.322 -0.066
C4 0.000 1.322 -0.066
H5 0.000 1.258 2.097
H6 0.000 -1.258 2.097
H7 0.000 -2.400 -0.145
H8 0.000 2.400 -0.145
N9 0.000 0.654 -1.229
N10 0.000 -0.654 -1.229

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38432.36621.39231.08132.15673.36182.15832.40472.7555
C21.38431.39232.36622.15671.08132.15833.36182.75552.4047
C32.36621.39232.64433.36672.16411.08033.72262.29281.3412
C41.39232.36622.64432.16413.36673.72261.08031.34122.2928
H51.08132.15673.36672.16412.51544.28972.51593.38043.8362
H62.15671.08132.16413.36672.51542.51594.28973.83623.3804
H73.36182.15831.08033.72264.28972.51594.79923.24022.0550
H82.15833.36183.72261.08032.51594.28974.79922.05503.2402
N92.40472.75552.29281.34123.38043.83623.24022.05501.3077
N102.75552.40471.34122.29283.83623.38042.05503.24021.3077

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.903 C1 C2 H6 121.535
C1 C4 H8 121.078 C1 C4 N9 123.211
C2 C1 C4 116.903 C2 C1 H5 121.535
C2 C3 H7 121.078 C2 C3 N10 123.211
C3 C2 H6 121.561 C3 N10 N9 119.885
C4 C1 H5 121.561 C4 N9 N10 119.885
H7 C3 N10 115.711 H8 C4 N9 115.711
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.056      
2 C 0.056      
3 C -0.310      
4 C -0.310      
5 H 0.178      
6 H 0.178      
7 H 0.172      
8 H 0.172      
9 N -0.095      
10 N -0.095      


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 4.480 4.480
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.335 0.000 0.000
y 0.000 -29.390 0.000
z 0.000 0.000 -38.255
Traceless
 xyz
x -2.513 0.000 0.000
y 0.000 7.905 0.000
z 0.000 0.000 -5.393
Polar
3z2-r2-10.785
x2-y2-6.945
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.952 0.000 0.000
y 0.000 10.001 0.000
z 0.000 0.000 9.529


<r2> (average value of r2) Å2
<r2> 115.816
(<r2>)1/2 10.762