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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: B3LYP/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 B3LYP/cc-pVDZ
 hartrees
Energy at 0K-264.303980
Energy at 298.15K-264.309814
Nuclear repulsion energy207.371435
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 B3LYP/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 3206 3109 7.54      
2 A1 3176 3081 0.93      
3 A1 1615 1567 5.56      
4 A1 1475 1431 1.17      
5 A1 1199 1163 0.03      
6 A1 1160 1125 0.04      
7 A1 1094 1061 12.51      
8 A1 1018 987 7.46      
9 A1 677 657 3.05      
10 A2 1023 992 0.00      
11 A2 942 914 0.00      
12 A2 774 751 0.00      
13 A2 376 365 0.00      
14 B1 981 951 0.01      
15 B1 762 739 29.17      
16 B1 376 365 8.15      
17 B2 3191 3095 18.97      
18 B2 3172 3076 9.54      
19 B2 1614 1565 3.65      
20 B2 1429 1387 17.52      
21 B2 1302 1263 2.45      
22 B2 1080 1048 0.75      
23 B2 1052 1021 1.91      
24 B2 629 610 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 16661.5 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 16161.7 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 B3LYP/cc-pVDZ
ABC
0.20811 0.19808 0.10148

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.693 1.182
C2 0.000 -0.693 1.182
C3 0.000 -1.323 -0.068
C4 0.000 1.323 -0.068
H5 0.000 1.277 2.105
H6 0.000 -1.277 2.105
H7 0.000 -2.413 -0.155
H8 0.000 2.413 -0.155
N9 0.000 0.667 -1.234
N10 0.000 -0.667 -1.234

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38652.37241.40011.09202.17583.38212.17872.41662.7728
C21.38651.40012.37242.17581.09202.17873.38212.77282.4166
C32.37241.40012.64573.38872.17391.09393.73722.30591.3379
C41.40012.37242.64572.17393.38873.73721.09391.33792.3059
H51.09202.17583.38872.17392.55424.32742.52953.39463.8638
H62.17581.09202.17393.38872.55422.52954.32743.86383.3946
H73.38212.17871.09393.73724.32742.52954.82673.26362.0533
H82.17873.38213.73721.09392.52954.32744.82672.05333.2636
N92.41662.77282.30591.33793.39463.86383.26362.05331.3333
N102.77282.41661.33792.30593.86383.39462.05333.26361.3333

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.723 C1 C2 H6 122.319
C1 C4 H8 121.262 C1 C4 N9 123.905
C2 C1 C4 116.723 C2 C1 H5 122.319
C2 C3 H7 121.262 C2 C3 N10 123.905
C3 C2 H6 120.958 C3 N10 N9 119.372
C4 C1 H5 120.958 C4 N9 N10 119.372
H7 C3 N10 114.833 H8 C4 N9 114.833
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.027      
2 C 0.027      
3 C 0.100      
4 C 0.100      
5 H -0.008      
6 H -0.008      
7 H 0.007      
8 H 0.007      
9 N -0.126      
10 N -0.126      


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 3.890 3.890
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.540 0.000 0.000
y 0.000 -29.738 0.000
z 0.000 0.000 -37.384
Traceless
 xyz
x -1.979 0.000 0.000
y 0.000 6.724 0.000
z 0.000 0.000 -4.745
Polar
3z2-r2-9.490
x2-y2-5.802
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.355 0.000 0.000
y 0.000 9.667 0.000
z 0.000 0.000 8.610


<r2> (average value of r2) Å2
<r2> 116.335
(<r2>)1/2 10.786