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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-44.028094
Energy at 298.15K-44.022556
HF Energy-43.451365
Nuclear repulsion energy102.053612
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/CEP-121G
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 3178 3102 8.72      
2 A1 3158 3082 7.02      
3 A1 1541 1504 4.98      
4 A1 1412 1378 7.40      
5 A1 1181 1153 0.24      
6 A1 1136 1109 1.24      
7 A1 1015 990 3.28      
8 A1 846 826 3.07      
9 A1 649 634 0.87      
10 A2 837 817 0.00      
11 A2 788 769 0.00      
12 A2 383 374 0.00      
13 A2 286i 279i 0.00      
14 B1 803 783 0.58      
15 B1 726 709 59.77      
16 B1 346 337 9.56      
17 B2 3169 3093 32.76      
18 B2 3144 3069 0.14      
19 B2 1519 1483 5.57      
20 B2 1393 1359 13.52      
21 B2 1254 1224 2.34      
22 B2 1054 1029 1.68      
23 B2 1007 983 0.53      
24 B2 608 593 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 15429.3 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 15059.0 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 MP2/CEP-121G
ABC
0.19433 0.18664 0.09520

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.709 1.199
C2 0.000 -0.709 1.199
C3 0.000 -1.369 -0.073
C4 0.000 1.369 -0.073
H5 0.000 1.287 2.125
H6 0.000 -1.287 2.125
H7 0.000 -2.457 -0.159
H8 0.000 2.457 -0.159
N9 0.000 0.711 -1.294
N10 0.000 -0.711 -1.294

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.41772.43651.43311.09202.20033.44512.21392.49282.8690
C21.41771.43312.43652.20031.09202.21393.44512.86902.4928
C32.43651.43312.73883.44802.19981.09143.82772.41261.3871
C41.43312.43652.73882.19983.44803.82771.09141.38712.4126
H51.09202.20033.44802.19982.57394.38622.56683.46743.9604
H62.20031.09202.19983.44802.57392.56684.38623.96043.4674
H73.44512.21391.09143.82774.38622.56684.91473.36582.0824
H82.21393.44513.82771.09142.56684.38624.91472.08243.3658
N92.49282.86902.41261.38713.46743.96043.36582.08241.4227
N102.86902.49281.38712.41263.96043.46742.08243.36581.4227

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 117.448 C1 C2 H6 121.966
C1 C4 H8 121.977 C1 C4 N9 124.231
C2 C1 C4 117.448 C2 C1 H5 121.966
C2 C3 H7 121.977 C2 C3 N10 124.231
C3 C2 H6 120.586 C3 N10 N9 118.321
C4 C1 H5 120.586 C4 N9 N10 118.321
H7 C3 N10 113.792 H8 C4 N9 113.792
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability