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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: B97D3/6-31+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 B97D3/6-31+G**
 hartrees
Energy at 0K-264.132290
Energy at 298.15K-264.137966
HF Energy-264.132290
Nuclear repulsion energy206.569161
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 B97D3/6-31+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 3156 3102 15.08      
2 A1 3132 3079 0.99      
3 A1 1571 1544 3.40      
4 A1 1446 1421 0.76      
5 A1 1178 1158 0.06      
6 A1 1147 1128 0.02      
7 A1 1068 1050 10.43      
8 A1 984 967 7.06      
9 A1 665 654 2.06      
10 A2 980 963 0.00      
11 A2 911 896 0.00      
12 A2 742 729 0.00      
13 A2 350 344 0.00      
14 B1 946 930 0.03      
15 B1 733 720 44.50      
16 B1 346 340 9.05      
17 B2 3144 3089 33.11      
18 B2 3127 3073 6.66      
19 B2 1565 1538 4.54      
20 B2 1400 1376 13.34      
21 B2 1278 1257 2.08      
22 B2 1062 1044 0.81      
23 B2 1031 1013 0.33      
24 B2 618 608 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16290.2 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 16010.0 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 B97D3/6-31+G**
ABC
0.20633 0.19658 0.10067

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.696 1.186
C2 0.000 -0.696 1.186
C3 0.000 -1.330 -0.066
C4 0.000 1.330 -0.066
H5 0.000 1.277 2.109
H6 0.000 -1.277 2.109
H7 0.000 -2.417 -0.154
H8 0.000 2.417 -0.154
N9 0.000 0.670 -1.240
N10 0.000 -0.670 -1.240

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.39232.38141.40301.08992.17783.38952.18132.42632.7844
C21.39231.40302.38142.17781.08992.18133.38952.78442.4263
C32.38141.40302.65933.39422.17501.09103.74782.31911.3469
C41.40302.38142.65932.17503.39423.74781.09101.34692.3191
H51.08992.17783.39422.17502.55324.33172.53403.40323.8734
H62.17781.08992.17503.39422.55322.53404.33173.87343.4032
H73.38952.18131.09103.74784.33172.53404.83423.27262.0569
H82.18133.38953.74781.09102.53404.33174.83422.05693.2726
N92.42632.78442.31911.34693.40323.87343.27262.05691.3402
N102.78442.42631.34692.31913.87343.40322.05693.27261.3402

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.969 C1 C2 H6 121.471
C1 C4 H8 120.904 C1 C4 N9 123.102
C2 C1 C4 116.969 C2 C1 H5 121.471
C2 C3 H7 120.904 C2 C3 N10 123.102
C3 C2 H6 121.560 C3 N10 N9 119.929
C4 C1 H5 121.560 C4 N9 N10 119.929
H7 C3 N10 115.994 H8 C4 N9 115.994
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.106      
2 C 0.106      
3 C -0.340      
4 C -0.340      
5 H 0.154      
6 H 0.154      
7 H 0.154      
8 H 0.154      
9 N -0.073      
10 N -0.073      


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 4.347 4.347
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.327 0.000 0.000
y 0.000 -29.868 0.000
z 0.000 0.000 -38.493
Traceless
 xyz
x -2.147 0.000 0.000
y 0.000 7.542 0.000
z 0.000 0.000 -5.395
Polar
3z2-r2-10.791
x2-y2-6.459
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.108 0.000 0.000
y 0.000 10.528 0.000
z 0.000 0.000 10.077


<r2> (average value of r2) Å2
<r2> 117.461
(<r2>)1/2 10.838