Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVDZ
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' |
3052 |
3034 |
17.17 |
78.57 |
0.67 |
0.80 |
2 |
A' |
3029 |
3011 |
6.86 |
136.35 |
0.09 |
0.16 |
3 |
A' |
2970 |
2952 |
17.66 |
244.01 |
0.06 |
0.12 |
4 |
A' |
1420 |
1411 |
2.21 |
3.91 |
0.75 |
0.86 |
5 |
A' |
1405 |
1397 |
0.94 |
4.43 |
0.73 |
0.85 |
6 |
A' |
1335 |
1327 |
6.69 |
2.97 |
0.54 |
0.70 |
7 |
A' |
1208 |
1201 |
47.29 |
6.15 |
0.31 |
0.47 |
8 |
A' |
1055 |
1048 |
0.83 |
3.33 |
0.19 |
0.32 |
9 |
A' |
942 |
936 |
18.47 |
4.17 |
0.50 |
0.66 |
10 |
A' |
547 |
544 |
15.21 |
18.92 |
0.17 |
0.29 |
11 |
A' |
279 |
277 |
2.37 |
2.88 |
0.29 |
0.44 |
12 |
A" |
3103 |
3084 |
8.44 |
25.28 |
0.75 |
0.86 |
13 |
A" |
3072 |
3053 |
5.25 |
83.16 |
0.75 |
0.86 |
14 |
A" |
1402 |
1394 |
10.05 |
5.60 |
0.75 |
0.86 |
15 |
A" |
1208 |
1200 |
0.35 |
0.67 |
0.75 |
0.86 |
16 |
A" |
986 |
980 |
0.03 |
1.42 |
0.75 |
0.86 |
17 |
A" |
743 |
738 |
3.86 |
0.01 |
0.75 |
0.86 |
18 |
A" |
250 |
248 |
0.00 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14002.0 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 13916.6 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.655 |
|
|
|
2 |
C |
0.062 |
|
|
|
3 |
Br |
0.138 |
|
|
|
4 |
H |
-0.178 |
|
|
|
5 |
H |
-0.178 |
|
|
|
6 |
H |
-0.172 |
|
|
|
7 |
H |
-0.163 |
|
|
|
8 |
H |
-0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.448 |
-2.154 |
0.000 |
2.200 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.322 |
-0.970 |
0.000 |
y |
-0.970 |
-30.323 |
0.000 |
z |
0.000 |
0.000 |
-32.605 |
|
Traceless |
| x | y | z |
x |
-0.858 |
-0.970 |
0.000 |
y |
-0.970 |
2.140 |
0.000 |
z |
0.000 |
0.000 |
-1.282 |
|
Polar |
3z2-r2 | -2.564 |
x2-y2 | -1.999 |
xy | -0.970 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.864 |
-0.016 |
0.000 |
y |
-0.016 |
9.540 |
0.000 |
z |
0.000 |
0.000 |
6.419 |
<r2> (average value of r
2) Å
2
<r2> |
107.567 |
(<r2>)1/2 |
10.371 |