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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-263.095494
Energy at 298.15K-263.101149
Nuclear repulsion energy203.443259
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 MP2/6-31G
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 3238 3098 1.64      
2 A1 3217 3079 7.33      
3 A1 1580 1512 7.13      
4 A1 1451 1389 7.04      
5 A1 1222 1169 0.09      
6 A1 1164 1114 1.66      
7 A1 1050 1004 1.74      
8 A1 862 825 4.05      
9 A1 677 648 1.47      
10 A2 922 883 0.00      
11 A2 899 860 0.00      
12 A2 673 644 0.00      
13 A2 359 344 0.00      
14 B1 926 886 0.41      
15 B1 745 712 48.75      
16 B1 366 350 10.95      
17 B2 3231 3092 23.33      
18 B2 3203 3065 0.28      
19 B2 1565 1498 5.70      
20 B2 1441 1378 15.79      
21 B2 1297 1241 2.26      
22 B2 1092 1045 3.31      
23 B2 1042 997 0.34      
24 B2 634 607 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 16429.0 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 15719.3 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 MP2/6-31G
ABC
0.19883 0.19176 0.09762

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.701 1.197
C2 0.000 -0.701 1.197
C3 0.000 -1.354 -0.057
C4 0.000 1.354 -0.057
H5 0.000 1.276 2.123
H6 0.000 -1.276 2.123
H7 0.000 -2.439 -0.139
H8 0.000 2.439 -0.139
N9 0.000 0.700 -1.260
N10 0.000 -0.700 -1.260

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.40222.40791.41451.08932.18263.41252.19232.45782.8290
C21.40221.41452.40792.18261.08932.19233.41252.82902.4578
C32.40791.41452.70813.41602.18161.08783.79372.38031.3694
C41.41452.40792.70812.18163.41603.79371.08781.36942.3803
H51.08932.18263.41602.18162.55134.34902.54353.43193.9178
H62.18261.08932.18163.41602.55132.54354.34903.91783.4319
H73.41252.19231.08783.79374.34902.54354.87753.33292.0691
H82.19233.41253.79371.08782.54354.34904.87752.06913.3329
N92.45782.82902.38031.36943.43193.91783.33292.06911.3997
N102.82902.45781.36942.38033.91783.43192.06913.33291.3997

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 117.492 C1 C2 H6 121.834
C1 C4 H8 121.805 C1 C4 N9 123.970
C2 C1 C4 117.492 C2 C1 H5 121.834
C2 C3 H7 121.805 C2 C3 N10 123.970
C3 C2 H6 120.673 C3 N10 N9 118.537
C4 C1 H5 120.673 C4 N9 N10 118.537
H7 C3 N10 114.224 H8 C4 N9 114.224
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability