Vibrational Frequencies calculated at mPW1PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3156 |
3013 |
21.26 |
|
|
|
2 |
A' |
3141 |
2999 |
0.31 |
|
|
|
3 |
A' |
3074 |
2935 |
12.70 |
|
|
|
4 |
A' |
1565 |
1494 |
5.53 |
|
|
|
5 |
A' |
1532 |
1463 |
6.61 |
|
|
|
6 |
A' |
1469 |
1403 |
11.78 |
|
|
|
7 |
A' |
1321 |
1261 |
47.91 |
|
|
|
8 |
A' |
1099 |
1049 |
2.84 |
|
|
|
9 |
A' |
1005 |
960 |
20.25 |
|
|
|
10 |
A' |
583 |
556 |
13.24 |
|
|
|
11 |
A' |
291 |
277 |
2.31 |
|
|
|
12 |
A" |
3218 |
3072 |
8.80 |
|
|
|
13 |
A" |
3170 |
3026 |
5.82 |
|
|
|
14 |
A" |
1553 |
1482 |
11.90 |
|
|
|
15 |
A" |
1313 |
1253 |
1.19 |
|
|
|
16 |
A" |
1066 |
1018 |
0.13 |
|
|
|
17 |
A" |
794 |
758 |
9.64 |
|
|
|
18 |
A" |
259 |
247 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14805.5 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 14133.3 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.623 |
|
|
|
2 |
C |
-0.665 |
|
|
|
3 |
Br |
0.028 |
|
|
|
4 |
H |
0.276 |
|
|
|
5 |
H |
0.276 |
|
|
|
6 |
H |
0.229 |
|
|
|
7 |
H |
0.239 |
|
|
|
8 |
H |
0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.456 |
-2.056 |
0.000 |
2.106 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.431 |
-0.844 |
0.000 |
y |
-0.844 |
-29.799 |
0.000 |
z |
0.000 |
0.000 |
-31.787 |
|
Traceless |
| x | y | z |
x |
-0.637 |
-0.844 |
0.000 |
y |
-0.844 |
1.810 |
0.000 |
z |
0.000 |
0.000 |
-1.172 |
|
Polar |
3z2-r2 | -2.344 |
x2-y2 | -1.631 |
xy | -0.844 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.684 |
-0.497 |
0.000 |
y |
-0.497 |
6.818 |
0.000 |
z |
0.000 |
0.000 |
3.357 |
<r2> (average value of r
2) Å
2
<r2> |
106.978 |
(<r2>)1/2 |
10.343 |