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S1C2
Vibrational Frequencies calculated at M06-2X/cc-pVTZ-PP
Geometric Data calculated at M06-2X/cc-pVTZ-PP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at M06-2X/cc-pVTZ-PP
| hartrees |
Energy at 0K | -456.261604 |
Energy at 298.15K | |
HF Energy | -456.261604 |
Nuclear repulsion energy | 59.508216 |
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 M06-2X/cc-pVTZ-PP
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 |
3202 |
3202 |
3.56 |
119.01 |
0.11 |
0.19 |
2 |
A1 |
1388 |
1388 |
20.20 |
0.77 |
0.48 |
0.65 |
3 |
A1 |
717 |
717 |
18.83 |
9.28 |
0.16 |
0.28 |
4 |
B1 |
181i |
181i |
62.59 |
0.01 |
0.75 |
0.86 |
5 |
B2 |
3360 |
3360 |
2.20 |
51.29 |
0.75 |
0.86 |
6 |
B2 |
932 |
932 |
1.38 |
2.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4709.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4709.2 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 M06-2X/cc-pVTZ-PP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.483 |
Br2 |
0.000 |
0.000 |
0.368 |
H3 |
0.000 |
0.951 |
-1.984 |
H4 |
0.000 |
-0.951 |
-1.984 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8509 | 1.0744 | 1.0744 |
Br2 | 1.8509 | | 2.5361 | 2.5361 | H3 | 1.0744 | 2.5361 | | 1.9016 | H4 | 1.0744 | 2.5361 | 1.9016 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.752 |
|
Br2 |
C1 |
H4 |
117.752 |
H3 |
C1 |
H4 |
124.496 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ-PP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.331 |
|
|
|
2 |
Br |
-0.006 |
|
|
|
3 |
H |
0.169 |
|
|
|
4 |
H |
0.169 |
|
|
|
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 |
-0.992 |
0.992 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.224 |
0.000 |
0.000 |
y |
0.000 |
-24.188 |
0.000 |
z |
0.000 |
0.000 |
-21.658 |
|
Traceless |
| x | y | z |
x |
-3.301 |
0.000 |
0.000 |
y |
0.000 |
-0.246 |
0.000 |
z |
0.000 |
0.000 |
3.548 |
|
Polar |
3z2-r2 | 7.096 |
x2-y2 | -2.037 |
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 |
3.226 |
0.000 |
0.000 |
y |
0.000 |
3.691 |
0.000 |
z |
0.000 |
0.000 |
6.082 |
<r2> (average value of r
2) Å
2
<r2> |
41.260 |
(<r2>)1/2 |
6.423 |