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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-263.758385
Energy at 298.15K-263.764216
Nuclear repulsion energy207.839564
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/cc-pVTZ
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 3248 3084 3.61      
2 A1 3222 3059 0.10      
3 A1 1608 1527 5.12      
4 A1 1483 1408 2.11      
5 A1 1310 1244 0.02      
6 A1 1168 1109 0.09      
7 A1 1094 1038 9.26      
8 A1 996 946 5.48      
9 A1 669 635 2.69      
10 A2 1013 962 0.00      
11 A2 947 900 0.00      
12 A2 767 729 0.00      
13 A2 371 352 0.00      
14 B1 986 936 0.03      
15 B1 769 730 41.95      
16 B1 372 353 9.20      
17 B2 3235 3071 11.25      
18 B2 3216 3054 4.75      
19 B2 1607 1526 5.45      
20 B2 1430 1358 15.34      
21 B2 1304 1238 2.80      
22 B2 1087 1032 1.93      
23 B2 1064 1011 0.64      
24 B2 619 588 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 16791.4 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 15943.4 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 MP2/cc-pVTZ
ABC
0.20912 0.19876 0.10190

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.691 1.179
C2 0.000 -0.691 1.179
C3 0.000 -1.319 -0.064
C4 0.000 1.319 -0.064
H5 0.000 1.269 2.093
H6 0.000 -1.269 2.093
H7 0.000 -2.398 -0.148
H8 0.000 2.398 -0.148
N9 0.000 0.669 -1.234
N10 0.000 -0.669 -1.234

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38282.36401.39271.08042.16243.36222.16192.41352.7704
C21.38281.39272.36402.16241.08042.16193.36222.77042.4135
C32.36401.39272.63883.36872.15701.08153.71792.30711.3389
C41.39272.36402.63882.15703.36873.71791.08151.33892.3071
H51.08042.16243.36872.15702.53734.29692.50933.38033.8498
H62.16241.08042.15703.36872.53732.50934.29693.84983.3803
H73.36222.16191.08153.71794.29692.50934.79513.25302.0413
H82.16193.36223.71791.08152.50934.29694.79512.04133.2530
N92.41352.77042.30711.33893.38033.84983.25302.04131.3378
N102.77042.41351.33892.30713.84983.38032.04133.25301.3378

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.801 C1 C2 H6 122.296
C1 C4 H8 121.289 C1 C4 N9 124.131
C2 C1 C4 116.801 C2 C1 H5 122.296
C2 C3 H7 121.289 C2 C3 N10 124.131
C3 C2 H6 120.903 C3 N10 N9 119.068
C4 C1 H5 120.903 C4 N9 N10 119.068
H7 C3 N10 114.579 H8 C4 N9 114.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability