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S1C2
Vibrational Frequencies calculated at AM1
Geometric Data calculated at AM1
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at AM1
| | hartrees |
| Energy at 0K | |
| Energy at 298.15K | 0.041814 |
| HF Energy | 0.041814 |
| Nuclear repulsion energy | 31.891745 |
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 AM1
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3218 |
3068 |
9.40 |
114.75 |
0.15 |
0.26 |
| 2 |
A1 |
1312 |
1251 |
11.13 |
9.96 |
0.73 |
0.84 |
| 3 |
A1 |
709 |
676 |
36.96 |
11.16 |
0.41 |
0.59 |
| 4 |
B1 |
703 |
671 |
151.75 |
3.67 |
0.75 |
0.86 |
| 5 |
B2 |
3215 |
3065 |
30.00 |
79.50 |
0.75 |
0.86 |
| 6 |
B2 |
842 |
803 |
0.02 |
9.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4999.5 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4767.0 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.
Geometric Data calculated at AM1
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-1.444 |
| Br2 |
0.000 |
0.000 |
0.361 |
| H3 |
0.000 |
0.943 |
-1.985 |
| H4 |
0.000 |
-0.943 |
-1.985 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
H3 |
H4 |
| C1 | | 1.8045 | 1.0870 | 1.0870 |
Br2 | 1.8045 | | 2.5279 | 2.5279 | H3 | 1.0870 | 2.5279 | | 1.8858 | H4 | 1.0870 | 2.5279 | 1.8858 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Br2 |
C1 |
H3 |
119.843 |
|
Br2 |
C1 |
H4 |
119.843 |
| H3 |
C1 |
H4 |
120.314 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability