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S1C2
Vibrational Frequencies calculated at mPW1PW91/daug-cc-pVTZ
Geometric Data calculated at mPW1PW91/daug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at mPW1PW91/daug-cc-pVTZ
| hartrees |
Energy at 0K | -2613.640751 |
Energy at 298.15K | |
HF Energy | -2613.640751 |
Nuclear repulsion energy | 81.103991 |
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 mPW1PW91/daug-cc-pVTZ
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 |
3193 |
3193 |
4.03 |
124.86 |
0.08 |
0.14 |
2 |
A1 |
1385 |
1385 |
15.73 |
1.16 |
0.30 |
0.46 |
3 |
A1 |
723 |
723 |
16.44 |
9.66 |
0.09 |
0.16 |
4 |
B1 |
188 |
188 |
63.48 |
0.91 |
0.75 |
0.86 |
5 |
B2 |
3347 |
3347 |
1.26 |
52.66 |
0.75 |
0.86 |
6 |
B2 |
930 |
930 |
0.88 |
0.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4882.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4882.6 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 mPW1PW91/daug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.477 |
Br2 |
0.000 |
0.000 |
0.366 |
H3 |
0.000 |
0.951 |
-1.979 |
H4 |
0.000 |
-0.951 |
-1.979 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 | | 1.8433 | 1.0756 | 1.0756 |
Br2 | 1.8433 | | 2.5310 | 2.5310 | H3 | 1.0756 | 2.5310 | | 1.9023 | H4 | 1.0756 | 2.5310 | 1.9023 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.832 |
|
Br2 |
C1 |
H4 |
117.832 |
H3 |
C1 |
H4 |
124.336 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.044 |
|
|
|
2 |
Br |
-0.132 |
|
|
|
3 |
H |
0.588 |
|
|
|
4 |
H |
0.588 |
|
|
|
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 |
-1.011 |
1.011 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.364 |
0.000 |
0.000 |
y |
0.000 |
-24.349 |
0.000 |
z |
0.000 |
0.000 |
-21.955 |
|
Traceless |
| x | y | z |
x |
-3.212 |
0.000 |
0.000 |
y |
0.000 |
-0.189 |
0.000 |
z |
0.000 |
0.000 |
3.402 |
|
Polar |
3z2-r2 | 6.803 |
x2-y2 | -2.015 |
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 |
4.466 |
0.000 |
0.000 |
y |
0.000 |
4.629 |
0.000 |
z |
0.000 |
0.000 |
6.754 |
<r2> (average value of r
2) Å
2
<r2> |
42.558 |
(<r2>)1/2 |
6.524 |