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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-263.488135
Energy at 298.15K-263.493932
HF Energy-262.647160
Nuclear repulsion energy207.714129
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 MP3/6-31G*
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 3275 3074 3.80      
2 A1 3255 3055 1.78      
3 A1 1677 1574 7.34      
4 A1 1526 1432 2.23      
5 A1 1212 1137 0.03      
6 A1 1193 1119 0.65      
7 A1 1122 1053 9.30      
8 A1 1013 951 10.39      
9 A1 692 649 3.03      
10 A2 954 896 0.00      
11 A2 946 888 0.00      
12 A2 710 666 0.00      
13 A2 369 346 0.00      
14 B1 958 899 0.02      
15 B1 770 723 42.38      
16 B1 389 365 9.20      
17 B2 3265 3064 20.25      
18 B2 3249 3049 2.65      
19 B2 1676 1573 2.84      
20 B2 1484 1393 23.03      
21 B2 1354 1271 2.22      
22 B2 1116 1048 1.44      
23 B2 1077 1011 1.74      
24 B2 640 600 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16958.9 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 15917.6 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 MP3/6-31G*
ABC
0.20871 0.19869 0.10179

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.690 1.182
C2 0.000 -0.690 1.182
C3 0.000 -1.321 -0.069
C4 0.000 1.321 -0.069
H5 0.000 1.272 2.098
H6 0.000 -1.272 2.098
H7 0.000 -2.403 -0.154
H8 0.000 2.403 -0.154
N9 0.000 0.670 -1.232
N10 0.000 -0.670 -1.232

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.37912.36781.40111.08512.16453.36882.17262.41352.7702
C21.37911.40112.36782.16451.08512.17263.36882.77022.4135
C32.36781.40112.64183.37872.16711.08573.72512.30581.3323
C41.40112.36782.64182.16713.37873.72511.08571.33232.3058
H51.08512.16453.37872.16712.54344.30962.51953.38313.8542
H62.16451.08512.16713.37872.54342.51954.30963.85423.3831
H73.36882.17261.08573.72514.30962.51954.80663.25722.0409
H82.17263.36883.72511.08572.51954.30964.80662.04093.2572
N92.41352.77022.30581.33233.38313.85423.25722.04091.3407
N102.77022.41351.33232.30583.85423.38312.04093.25721.3407

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.783 C1 C2 H6 122.444
C1 C4 H8 121.249 C1 C4 N9 123.988
C2 C1 C4 116.783 C2 C1 H5 122.444
C2 C3 H7 121.249 C2 C3 N10 123.988
C3 C2 H6 120.774 C3 N10 N9 119.229
C4 C1 H5 120.774 C4 N9 N10 119.229
H7 C3 N10 114.763 H8 C4 N9 114.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability