return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-262.707052
Energy at 298.15K-262.713225
Nuclear repulsion energy210.529982
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
4/u)
Dep P Dep U
1 A1 3366 3058 6.53      
2 A1 3345 3039 2.50      
3 A1 1773 1611 8.41      
4 A1 1620 1472 1.44      
5 A1 1270 1154 0.49      
6 A1 1218 1106 8.28      
7 A1 1160 1054 7.92      
8 A1 1043 948 16.33      
9 A1 734 667 4.92      
10 A2 1130 1026 0.00      
11 A2 1046 950 0.00      
12 A2 834 757 0.00      
13 A2 432 393 0.00      
14 B1 1090 990 0.00      
15 B1 847 770 49.62      
16 B1 447 406 10.14      
17 B2 3355 3048 31.00      
18 B2 3336 3031 2.20      
19 B2 1779 1616 1.72      
20 B2 1570 1427 28.73      
21 B2 1432 1301 3.79      
22 B2 1160 1054 1.37      
23 B2 1136 1032 2.39      
24 B2 681 619 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 17901.4 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 16263.4 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
0.21373 0.20451 0.10451

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 -0.076
C4 0.000 1.308 -0.076
H5 0.000 1.261 2.074
H6 0.000 -1.261 2.074
H7 0.000 -2.380 -0.163
H8 0.000 2.380 -0.163
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
C11.36612.34881.39351.07432.14493.33962.15662.37832.7280
C21.36611.39352.34882.14491.07432.15663.33962.72802.3783
C32.34881.39352.61703.35102.15111.07473.68922.26561.3086
C41.39352.34882.61702.15113.35103.68921.07471.30862.2656
H51.07432.14493.35102.15112.52284.27322.50073.33933.8011
H62.14491.07432.15113.35102.52282.50074.27323.80113.3393
H73.33962.15661.07473.68924.27322.50074.75943.20882.0188
H82.15663.33963.68921.07472.50074.27324.75942.01883.2088
N92.37832.72802.26561.30863.33933.80113.20882.01881.3071
N102.72802.37831.30862.26563.80113.33932.01883.20881.3071

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.669 C1 C2 H6 122.570
C1 C4 H8 121.266 C1 C4 N9 123.298
C2 C1 C4 116.669 C2 C1 H5 122.570
C2 C3 H7 121.266 C2 C3 N10 123.298
C3 C2 H6 120.760 C3 N10 N9 120.032
C4 C1 H5 120.760 C4 N9 N10 120.032
H7 C3 N10 115.436 H8 C4 N9 115.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.123      
2 C -0.123      
3 C 0.095      
4 C 0.095      
5 H 0.118      
6 H 0.118      
7 H 0.126      
8 H 0.126      
9 N -0.217      
10 N -0.217      


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 4.365 4.365
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.510 0.000 0.000
y 0.000 -29.344 0.000
z 0.000 0.000 -38.098
Traceless
 xyz
x -2.789 0.000 0.000
y 0.000 7.959 0.000
z 0.000 0.000 -5.170
Polar
3z2-r2-10.340
x2-y2-7.166
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.706 0.000 0.000
y 0.000 9.067 0.000
z 0.000 0.000 8.241


<r2> (average value of r2) Å2
<r2> 113.871
(<r2>)1/2 10.671