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S1C2
Vibrational Frequencies calculated at B2PLYP/STO-3G
Geometric Data calculated at B2PLYP/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B2PLYP/STO-3G
| hartrees |
Energy at 0K | -2584.365990 |
Energy at 298.15K | |
HF Energy | -2584.349027 |
Nuclear repulsion energy | 80.101984 |
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 B2PLYP/STO-3G
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 |
3427 |
3427 |
0.17 |
38.08 |
0.12 |
0.22 |
2 |
A1 |
1563 |
1563 |
33.62 |
8.05 |
0.75 |
0.86 |
3 |
A1 |
806 |
806 |
18.68 |
6.32 |
0.34 |
0.51 |
4 |
B1 |
383i |
383i |
40.74 |
0.48 |
0.75 |
0.86 |
5 |
B2 |
3617 |
3617 |
0.00 |
28.36 |
0.75 |
0.86 |
6 |
B2 |
1005 |
1005 |
1.22 |
4.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5017.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5017.2 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 B2PLYP/STO-3G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.490 |
Br2 |
0.000 |
0.000 |
0.372 |
H3 |
0.000 |
0.950 |
-2.032 |
H4 |
0.000 |
-0.950 |
-2.032 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8621 | 1.0931 | 1.0931 |
Br2 | 1.8621 | | 2.5842 | 2.5842 | H3 | 1.0931 | 2.5842 | | 1.8992 | H4 | 1.0931 | 2.5842 | 1.8992 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
119.687 |
|
Br2 |
C1 |
H4 |
119.687 |
H3 |
C1 |
H4 |
120.627 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.200 |
|
|
|
2 |
Br |
0.040 |
|
|
|
3 |
H |
0.080 |
|
|
|
4 |
H |
0.080 |
|
|
|
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 |
-0.841 |
0.841 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.120 |
0.000 |
0.000 |
y |
0.000 |
-22.226 |
0.000 |
z |
0.000 |
0.000 |
-21.148 |
|
Traceless |
| x | y | z |
x |
-1.433 |
0.000 |
0.000 |
y |
0.000 |
-0.092 |
0.000 |
z |
0.000 |
0.000 |
1.525 |
|
Polar |
3z2-r2 | 3.051 |
x2-y2 | -0.894 |
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 |
0.396 |
0.000 |
0.000 |
y |
0.000 |
0.897 |
0.000 |
z |
0.000 |
0.000 |
2.863 |
<r2> (average value of r
2) Å
2
<r2> |
42.061 |
(<r2>)1/2 |
6.485 |