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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-263.764011
Energy at 298.15K-263.769814
HF Energy-262.743332
Nuclear repulsion energy207.867973
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/Def2TZVPP
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 3247 3090 3.37      
2 A1 3222 3066 0.05      
3 A1 1607 1529 4.72      
4 A1 1483 1411 1.87      
5 A1 1310 1247 0.03      
6 A1 1171 1114 0.08      
7 A1 1094 1041 9.24      
8 A1 997 949 5.68      
9 A1 670 637 2.55      
10 A2 997 948 0.00      
11 A2 941 895 0.00      
12 A2 751 714 0.00      
13 A2 369 351 0.00      
14 B1 979 931 0.02      
15 B1 769 732 42.20      
16 B1 371 353 9.26      
17 B2 3235 3078 10.66      
18 B2 3217 3061 4.03      
19 B2 1605 1527 5.42      
20 B2 1429 1359 14.79      
21 B2 1305 1242 2.76      
22 B2 1087 1034 1.72      
23 B2 1063 1011 0.60      
24 B2 619 589 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 16768.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 15955.5 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/Def2TZVPP
ABC
0.20904 0.19896 0.10194

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.692 1.177
C2 0.000 -0.692 1.177
C3 0.000 -1.322 -0.065
C4 0.000 1.322 -0.065
H5 0.000 1.255 2.095
H6 0.000 -1.255 2.095
H7 0.000 -2.396 -0.140
H8 0.000 2.396 -0.140
N9 0.000 0.657 -1.233
N10 0.000 -0.657 -1.233

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38372.36581.39201.07722.15223.35672.15322.40932.7611
C21.38371.39202.36582.15221.07722.15323.35672.76112.4093
C32.36581.39202.64463.36212.16071.07643.71912.29841.3441
C41.39202.36582.64462.16073.36213.71911.07641.34412.2984
H51.07722.15223.36212.16072.50904.28022.50933.38083.8377
H62.15221.07722.16073.36212.50902.50934.28023.83773.3808
H73.35672.15321.07643.71914.28022.50934.79213.24302.0539
H82.15323.35673.71911.07642.50934.28024.79212.05393.2430
N92.40932.76112.29841.34413.38083.83773.24302.05391.3144
N102.76112.40931.34412.29843.83773.38082.05393.24301.3144

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.931 C1 C2 H6 121.491
C1 C4 H8 120.926 C1 C4 N9 123.409
C2 C1 C4 116.931 C2 C1 H5 121.491
C2 C3 H7 120.926 C2 C3 N10 123.409
C3 C2 H6 121.578 C3 N10 N9 119.660
C4 C1 H5 121.578 C4 N9 N10 119.660
H7 C3 N10 115.665 H8 C4 N9 115.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability