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S1C2
Vibrational Frequencies calculated at TPSSh/Def2TZVPP
Geometric Data calculated at TPSSh/Def2TZVPP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at TPSSh/Def2TZVPP
| hartrees |
Energy at 0K | -2613.333852 |
Energy at 298.15K | |
HF Energy | -2613.333852 |
Nuclear repulsion energy | 80.717939 |
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 TPSSh/Def2TZVPP
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 |
3164 |
3164 |
4.97 |
123.00 |
0.11 |
0.19 |
2 |
A1 |
1387 |
1387 |
19.68 |
0.59 |
0.70 |
0.83 |
3 |
A1 |
703 |
703 |
17.96 |
9.83 |
0.18 |
0.31 |
4 |
B1 |
52i |
52i |
66.99 |
0.25 |
0.75 |
0.86 |
5 |
B2 |
3322 |
3322 |
0.28 |
57.63 |
0.75 |
0.86 |
6 |
B2 |
925 |
925 |
1.03 |
1.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4724.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4724.0 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 TPSSh/Def2TZVPP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.485 |
Br2 |
0.000 |
0.000 |
0.368 |
H3 |
0.000 |
0.954 |
-1.986 |
H4 |
0.000 |
-0.954 |
-1.986 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8533 | 1.0776 | 1.0776 |
Br2 | 1.8533 | | 2.5398 | 2.5398 | H3 | 1.0776 | 2.5398 | | 1.9087 | H4 | 1.0776 | 2.5398 | 1.9087 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.671 |
|
Br2 |
C1 |
H4 |
117.671 |
H3 |
C1 |
H4 |
124.658 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.171 |
|
|
|
2 |
Br |
-0.029 |
|
|
|
3 |
H |
0.100 |
|
|
|
4 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.041 |
1.041 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.538 |
0.000 |
0.000 |
y |
0.000 |
3.857 |
0.000 |
z |
0.000 |
0.000 |
6.350 |
<r2> (average value of r
2) Å
2
<r2> |
42.756 |
(<r2>)1/2 |
6.539 |