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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-263.103203
Energy at 298.15K-263.108778
HF Energy-262.539881
Nuclear repulsion energy201.502642
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/LANL2DZ
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 3233 3114 9.41      
2 A1 3208 3090 3.68      
3 A1 1552 1495 5.24      
4 A1 1415 1363 7.65      
5 A1 1189 1145 0.30      
6 A1 1140 1098 0.85      
7 A1 1024 986 4.57      
8 A1 853 821 3.76      
9 A1 658 634 0.98      
10 A2 901 868 0.00      
11 A2 847 816 0.00      
12 A2 733 706 0.00      
13 A2 354 341 0.00      
14 B1 884 852 0.04      
15 B1 729 702 67.04      
16 B1 361 348 10.34      
17 B2 3221 3102 28.35      
18 B2 3193 3075 0.03      
19 B2 1529 1473 6.45      
20 B2 1410 1358 15.42      
21 B2 1259 1213 2.02      
22 B2 1074 1034 0.74      
23 B2 1021 983 0.83      
24 B2 614 592 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 16201.5 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 15603.7 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/LANL2DZ
ABC
0.19509 0.18788 0.09571

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.708 1.211
C2 0.000 -0.708 1.211
C3 0.000 -1.368 -0.057
C4 0.000 1.368 -0.057
H5 0.000 1.286 2.137
H6 0.000 -1.286 2.137
H7 0.000 -2.457 -0.143
H8 0.000 2.457 -0.143
N9 0.000 0.706 -1.274
N10 0.000 -0.706 -1.274

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.41582.43221.42921.09212.19863.44172.21112.48412.8585
C21.41581.42922.43222.19861.09212.21113.44172.85852.4841
C32.43221.42922.73583.44342.19581.09213.82552.40481.3847
C41.42922.43222.73582.19583.44343.82551.09211.38472.4048
H51.09212.19863.44342.19582.57174.38222.56293.45963.9500
H62.19861.09212.19583.44342.57172.56294.38223.95003.4596
H73.44172.21111.09213.82554.38222.56294.91323.35922.0838
H82.21113.44173.82551.09212.56294.38224.91322.08383.3592
N92.48412.85852.40481.38473.45963.95003.35922.08381.4129
N102.85852.48411.38472.40483.95003.45962.08383.35921.4129

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 117.506 C1 C2 H6 121.951
C1 C4 H8 121.999 C1 C4 N9 123.959
C2 C1 C4 117.506 C2 C1 H5 121.951
C2 C3 H7 121.999 C2 C3 N10 123.959
C3 C2 H6 120.543 C3 N10 N9 118.535
C4 C1 H5 120.543 C4 N9 N10 118.535
H7 C3 N10 114.042 H8 C4 N9 114.042
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability