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S1C2
Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**
Geometric Data calculated at PBEPBEultrafine/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at PBEPBEultrafine/6-31G**
| hartrees |
Energy at 0K | -2610.482643 |
Energy at 298.15K | |
HF Energy | -2610.482643 |
Nuclear repulsion energy | 80.366332 |
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 PBEPBEultrafine/6-31G**
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 |
3133 |
3090 |
3.74 |
110.16 |
0.12 |
0.21 |
2 |
A1 |
1353 |
1335 |
17.81 |
3.04 |
0.63 |
0.77 |
3 |
A1 |
693 |
684 |
17.17 |
9.61 |
0.22 |
0.37 |
4 |
B1 |
109i |
107i |
80.04 |
0.33 |
0.75 |
0.86 |
5 |
B2 |
3291 |
3245 |
0.03 |
59.21 |
0.75 |
0.86 |
6 |
B2 |
907 |
895 |
1.77 |
4.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4633.9 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 4570.4 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 PBEPBEultrafine/6-31G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.491 |
Br2 |
0.000 |
0.000 |
0.370 |
H3 |
0.000 |
0.963 |
-1.995 |
H4 |
0.000 |
-0.963 |
-1.995 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8602 | 1.0871 | 1.0871 |
Br2 | 1.8602 | | 2.5530 | 2.5530 | H3 | 1.0871 | 2.5530 | | 1.9261 | H4 | 1.0871 | 2.5530 | 1.9261 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.638 |
|
Br2 |
C1 |
H4 |
117.638 |
H3 |
C1 |
H4 |
124.724 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.281 |
|
|
|
2 |
Br |
-0.042 |
|
|
|
3 |
H |
0.161 |
|
|
|
4 |
H |
0.161 |
|
|
|
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 |
-0.893 |
0.893 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.904 |
0.000 |
0.000 |
y |
0.000 |
-23.982 |
0.000 |
z |
0.000 |
0.000 |
-21.443 |
|
Traceless |
| x | y | z |
x |
-3.191 |
0.000 |
0.000 |
y |
0.000 |
-0.309 |
0.000 |
z |
0.000 |
0.000 |
3.500 |
|
Polar |
3z2-r2 | 7.000 |
x2-y2 | -1.922 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.418 |
0.000 |
0.000 |
y |
0.000 |
3.227 |
0.000 |
z |
0.000 |
0.000 |
5.615 |
<r2> (average value of r
2) Å
2
<r2> |
42.776 |
(<r2>)1/2 |
6.540 |