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All results from a given calculation for C4H4N2 (Pyridazine)

using model chemistry: HSEh1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-262.525762
Energy at 298.15K-262.531641
HF Energy-262.525762
Nuclear repulsion energy206.506644
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 HSEh1PBE/3-21G
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 3257 3138 1.46      
2 A1 3231 3112 2.41      
3 A1 1618 1558 9.24      
4 A1 1459 1406 8.58      
5 A1 1225 1181 0.27      
6 A1 1163 1121 2.64      
7 A1 1075 1035 2.24      
8 A1 909 875 4.73      
9 A1 700 674 2.01      
10 A2 1077 1037 0.00      
11 A2 980 944 0.00      
12 A2 795 766 0.00      
13 A2 376 362 0.00      
14 B1 1032 994 0.09      
15 B1 790 761 61.14      
16 B1 389 375 9.81      
17 B2 3242 3123 12.87      
18 B2 3225 3107 5.10      
19 B2 1585 1527 3.64      
20 B2 1460 1407 24.95      
21 B2 1327 1278 1.95      
22 B2 1099 1058 2.36      
23 B2 1053 1014 0.10      
24 B2 645 621 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 16855.1 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 16236.5 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 HSEh1PBE/3-21G
ABC
0.20527 0.19743 0.10063

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.690 1.181
C2 0.000 -0.690 1.181
C3 0.000 -1.329 -0.062
C4 0.000 1.329 -0.062
H5 0.000 1.269 2.097
H6 0.000 -1.269 2.097
H7 0.000 -2.410 -0.126
H8 0.000 2.410 -0.126
N9 0.000 0.690 -1.241
N10 0.000 -0.690 -1.241

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 N9 N10
C11.38052.37161.39801.08292.16233.36502.16052.42182.7876
C21.38051.39802.37162.16231.08292.16053.36502.78762.4218
C32.37161.39802.65823.37782.15991.08313.74002.33791.3404
C41.39802.37162.65822.15993.37783.74001.08311.34042.3379
H51.08292.16233.37782.15992.53734.29842.49893.38713.8697
H62.16231.08292.15993.37782.53732.49894.29843.86973.3871
H73.36502.16051.08313.74004.29842.49894.82073.29472.0497
H82.16053.36503.74001.08312.49894.29844.82072.04973.2947
N92.42182.78762.33791.34043.38713.86973.29472.04971.3803
N102.78762.42181.34042.33793.86973.38712.04973.29471.3803

picture of Pyridazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 117.190 C1 C2 H6 122.285
C1 C4 H8 120.564 C1 C4 N9 124.342
C2 C1 C4 117.190 C2 C1 H5 122.285
C2 C3 H7 120.564 C2 C3 N10 124.342
C3 C2 H6 120.526 C3 N10 N9 118.469
C4 C1 H5 120.526 C4 N9 N10 118.469
H7 C3 N10 115.094 H8 C4 N9 115.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability