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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G4
 hartrees
Energy at 0K-264.148805
Energy at 298.15K-264.143588
HF Energy-264.303013
Nuclear repulsion energy208.114002
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/6-31G(2df,p)
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 3093 8.20      
2 A1 3176 3064 0.67      
3 A1 1609 1552 6.57      
4 A1 1480 1428 1.06      
5 A1 1199 1157 0.03      
6 A1 1173 1132 0.00      
7 A1 1094 1056 10.92      
8 A1 1015 980 6.80      
9 A1 679 655 3.71      
10 A2 1026 990 0.00      
11 A2 956 923 0.00      
12 A2 785 757 0.00      
13 A2 378 365 0.00      
14 B1 989 954 0.03      
15 B1 774 747 26.97      
16 B1 378 364 8.43      
17 B2 3191 3080 18.38      
18 B2 3171 3060 11.36      
19 B2 1604 1548 4.14      
20 B2 1439 1388 17.22      
21 B2 1316 1270 2.77      
22 B2 1085 1047 1.94      
23 B2 1057 1020 1.85      
24 B2 630 608 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 16703.5 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 16118.9 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/6-31G(2df,p)
ABC
0.20932 0.19968 0.10219

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.690 1.178
C2 0.000 -0.690 1.178
C3 0.000 -1.319 -0.068
C4 0.000 1.319 -0.068
H5 0.000 1.270 2.094
H6 0.000 -1.270 2.094
H7 0.000 -2.403 -0.151
H8 0.000 2.403 -0.151
N9 0.000 0.666 -1.229
N10 0.000 -0.666 -1.229

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38092.36451.39521.08432.16413.36642.16732.40722.7630
C21.38091.39522.36452.16411.08432.16733.36642.76302.4072
C32.36451.39522.63903.37332.16241.08623.72292.30041.3329
C41.39522.36452.63902.16243.37333.72291.08621.33292.3004
H51.08432.16413.37332.16242.54014.30462.51483.37793.8463
H62.16411.08432.16243.37332.54012.51484.30463.84633.3779
H73.36642.16731.08623.72294.30462.51484.80503.25242.0440
H82.16733.36643.72291.08622.51484.30464.80502.04403.2524
N92.40722.76302.30041.33293.37793.84633.25242.04401.3320
N102.76302.40721.33292.30043.84633.37792.04403.25241.3320

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.788 C1 C2 H6 122.415
C1 C4 H8 120.959 C1 C4 N9 123.612
C2 C1 C4 116.788 C2 C1 H5 122.415
C2 C3 H7 120.959 C2 C3 N10 123.612
C3 C2 H6 120.796 C3 N10 N9 119.599
C4 C1 H5 120.796 C4 N9 N10 119.599
H7 C3 N10 115.429 H8 C4 N9 115.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.101      
2 C -0.101      
3 C 0.040      
4 C 0.040      
5 H 0.120      
6 H 0.120      
7 H 0.123      
8 H 0.123      
9 N -0.182      
10 N -0.182      


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 3.986 3.986
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 115.410
(<r2>)1/2 10.743