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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-263.673939
Energy at 298.15K-263.679667
HF Energy-262.695508
Nuclear repulsion energy207.261589
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=FULL/6-311G*
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 3246 3074 5.49      
2 A1 3225 3055 0.56      
3 A1 1616 1530 6.53      
4 A1 1486 1408 3.25      
5 A1 1303 1234 0.01      
6 A1 1181 1119 0.14      
7 A1 1098 1040 11.16      
8 A1 1001 948 5.95      
9 A1 675 640 2.26      
10 A2 934 885 0.00      
11 A2 920 871 0.00      
12 A2 689 653 0.00      
13 A2 354 335 0.00      
14 B1 941 891 0.07      
15 B1 755 715 52.70      
16 B1 369 350 9.34      
17 B2 3235 3064 17.80      
18 B2 3219 3049 3.44      
19 B2 1613 1528 6.55      
20 B2 1436 1360 17.53      
21 B2 1309 1240 2.96      
22 B2 1089 1031 1.06      
23 B2 1062 1006 1.07      
24 B2 624 591 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 16690.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 15807.5 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=FULL/6-311G*
ABC
0.20806 0.19758 0.10134

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.693 1.183
C2 0.000 -0.693 1.183
C3 0.000 -1.323 -0.065
C4 0.000 1.323 -0.065
H5 0.000 1.273 2.101
H6 0.000 -1.273 2.101
H7 0.000 -2.405 -0.155
H8 0.000 2.405 -0.155
N9 0.000 0.670 -1.237
N10 0.000 -0.670 -1.237

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38702.37121.39791.08552.17023.37522.17272.42052.7780
C21.38701.39792.37122.17021.08552.17273.37522.77802.4205
C32.37121.39792.64513.38072.16661.08623.72872.31171.3414
C41.39792.37122.64512.16663.38073.72871.08621.34142.3117
H51.08552.17023.38072.16662.54634.31502.52413.39213.8625
H62.17021.08552.16663.38072.54632.52414.31503.86253.3921
H73.37522.17271.08623.72874.31502.52414.81003.25982.0447
H82.17273.37523.72871.08622.52414.31504.81002.04473.2598
N92.42052.77802.31171.34143.39213.86253.25982.04471.3400
N102.77802.42051.34142.31173.86253.39212.04473.25981.3400

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 116.746 C1 C2 H6 122.278
C1 C4 H8 121.503 C1 C4 N9 124.147
C2 C1 C4 116.746 C2 C1 H5 122.278
C2 C3 H7 121.503 C2 C3 N10 124.147
C3 C2 H6 120.976 C3 N10 N9 119.107
C4 C1 H5 120.976 C4 N9 N10 119.107
H7 C3 N10 114.350 H8 C4 N9 114.350
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability