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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-263.474316
Energy at 298.15K-263.480045
HF Energy-262.644883
Nuclear repulsion energy206.925287
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 3260 3074 3.87      
2 A1 3240 3056 1.07      
3 A1 1633 1540 6.73      
4 A1 1503 1417 3.10      
5 A1 1313 1238 0.00      
6 A1 1200 1131 0.18      
7 A1 1108 1045 8.29      
8 A1 1000 943 6.75      
9 A1 678 639 2.49      
10 A2 941 887 0.00      
11 A2 930 877 0.00      
12 A2 695 655 0.00      
13 A2 359 338 0.00      
14 B1 944 890 0.02      
15 B1 760 717 41.14      
16 B1 369 348 9.73      
17 B2 3250 3065 16.87      
18 B2 3234 3050 3.72      
19 B2 1630 1537 6.09      
20 B2 1453 1370 17.61      
21 B2 1325 1249 2.43      
22 B2 1104 1041 1.96      
23 B2 1068 1007 1.18      
24 B2 628 592 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 16810.3 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 15852.1 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
0.20707 0.19731 0.10104

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 0.694 1.180
C2 0.000 -0.694 1.180
C3 0.000 -1.328 -0.064
C4 0.000 1.328 -0.064
H5 0.000 1.259 2.105
H6 0.000 -1.259 2.105
H7 0.000 -2.408 -0.140
H8 0.000 2.408 -0.140
N9 0.000 0.661 -1.238
N10 0.000 -0.661 -1.238

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38822.37471.39681.08332.16083.37172.16372.41842.7722
C21.38821.39682.37472.16081.08332.16373.37172.77222.4184
C32.37471.39682.65683.37622.16991.08263.73752.31031.3499
C41.39682.37472.65682.16993.37623.73751.08261.34992.3103
H51.08332.16083.37622.16992.51804.29972.52173.39553.8549
H62.16081.08332.16993.37622.51802.52174.29973.85493.3955
H73.37172.16371.08263.73754.29972.52174.81673.26032.0632
H82.16373.37173.73751.08262.52174.29974.81672.06323.2603
N92.41842.77222.31031.34993.39553.85493.26032.06321.3230
N102.77222.41841.34992.31033.85493.39552.06323.26031.3230

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 117.008 C1 C2 H6 121.432
C1 C4 H8 121.023 C1 C4 N9 123.385
C2 C1 C4 117.008 C2 C1 H5 121.432
C2 C3 H7 121.023 C2 C3 N10 123.385
C3 C2 H6 121.559 C3 N10 N9 119.606
C4 C1 H5 121.559 C4 N9 N10 119.606
H7 C3 N10 115.592 H8 C4 N9 115.592
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability