Vibrational Frequencies calculated at wB97X-D/aug-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 |
A' |
3129 |
2993 |
23.29 |
73.99 |
0.43 |
0.60 |
2 |
A' |
3113 |
2978 |
2.78 |
119.78 |
0.16 |
0.27 |
3 |
A' |
3053 |
2920 |
17.65 |
195.63 |
0.04 |
0.07 |
4 |
A' |
1504 |
1439 |
2.59 |
3.18 |
0.75 |
0.86 |
5 |
A' |
1494 |
1429 |
1.90 |
4.97 |
0.70 |
0.82 |
6 |
A' |
1421 |
1359 |
6.02 |
1.23 |
0.56 |
0.71 |
7 |
A' |
1292 |
1236 |
48.22 |
6.65 |
0.26 |
0.41 |
8 |
A' |
1088 |
1041 |
0.16 |
3.83 |
0.11 |
0.20 |
9 |
A' |
988 |
945 |
15.56 |
3.08 |
0.69 |
0.82 |
10 |
A' |
593 |
567 |
14.34 |
20.53 |
0.17 |
0.29 |
11 |
A' |
293 |
280 |
1.70 |
2.70 |
0.26 |
0.41 |
12 |
A" |
3181 |
3043 |
6.69 |
29.93 |
0.75 |
0.86 |
13 |
A" |
3141 |
3005 |
7.94 |
65.92 |
0.75 |
0.86 |
14 |
A" |
1491 |
1427 |
10.47 |
5.19 |
0.75 |
0.86 |
15 |
A" |
1274 |
1219 |
0.23 |
0.90 |
0.75 |
0.86 |
16 |
A" |
1046 |
1001 |
0.03 |
1.05 |
0.75 |
0.86 |
17 |
A" |
779 |
745 |
3.67 |
0.01 |
0.75 |
0.86 |
18 |
A" |
255 |
244 |
0.01 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14567.4 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 13935.2 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.789 |
|
|
|
2 |
C |
-0.388 |
|
|
|
3 |
Br |
-0.125 |
|
|
|
4 |
H |
0.241 |
|
|
|
5 |
H |
0.241 |
|
|
|
6 |
H |
0.246 |
|
|
|
7 |
H |
0.287 |
|
|
|
8 |
H |
0.287 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.471 |
-2.133 |
0.000 |
2.185 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.925 |
-0.990 |
0.000 |
y |
-0.990 |
-30.029 |
0.000 |
z |
0.000 |
0.000 |
-32.193 |
|
Traceless |
| x | y | z |
x |
-0.814 |
-0.990 |
0.000 |
y |
-0.990 |
2.030 |
0.000 |
z |
0.000 |
0.000 |
-1.216 |
|
Polar |
3z2-r2 | -2.433 |
x2-y2 | -1.896 |
xy | -0.990 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.690 |
-0.053 |
0.000 |
y |
-0.053 |
8.994 |
0.000 |
z |
0.000 |
0.000 |
6.318 |
<r2> (average value of r
2) Å
2
<r2> |
105.480 |
(<r2>)1/2 |
10.270 |