Vibrational Frequencies calculated at SVWN/6-31+G**
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' |
3089 |
3043 |
8.32 |
|
|
|
2 |
A' |
3063 |
3017 |
19.22 |
|
|
|
3 |
A' |
3038 |
2992 |
0.54 |
|
|
|
4 |
A' |
2975 |
2931 |
21.90 |
|
|
|
5 |
A' |
1440 |
1419 |
11.92 |
|
|
|
6 |
A' |
1425 |
1404 |
19.16 |
|
|
|
7 |
A' |
1355 |
1335 |
17.90 |
|
|
|
8 |
A' |
1210 |
1192 |
37.74 |
|
|
|
9 |
A' |
1143 |
1126 |
27.90 |
|
|
|
10 |
A' |
1019 |
1004 |
14.90 |
|
|
|
11 |
A' |
908 |
894 |
6.21 |
|
|
|
12 |
A' |
563 |
555 |
14.85 |
|
|
|
13 |
A' |
419 |
412 |
2.65 |
|
|
|
14 |
A' |
302 |
298 |
1.79 |
|
|
|
15 |
A' |
288 |
284 |
1.02 |
|
|
|
16 |
A" |
3087 |
3041 |
6.29 |
|
|
|
17 |
A" |
3056 |
3011 |
0.38 |
|
|
|
18 |
A" |
2972 |
2928 |
9.60 |
|
|
|
19 |
A" |
1414 |
1393 |
0.27 |
|
|
|
20 |
A" |
1410 |
1389 |
3.65 |
|
|
|
21 |
A" |
1348 |
1328 |
31.19 |
|
|
|
22 |
A" |
1296 |
1277 |
0.24 |
|
|
|
23 |
A" |
1144 |
1127 |
0.62 |
|
|
|
24 |
A" |
919 |
905 |
0.03 |
|
|
|
25 |
A" |
900 |
887 |
2.77 |
|
|
|
26 |
A" |
295 |
291 |
0.63 |
|
|
|
27 |
A" |
255 |
252 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20167.8 cm
-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 19867.3 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 SVWN/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.232 |
|
|
|
2 |
Br |
-0.114 |
|
|
|
3 |
H |
0.216 |
|
|
|
4 |
C |
-0.536 |
|
|
|
5 |
C |
-0.536 |
|
|
|
6 |
H |
0.205 |
|
|
|
7 |
H |
0.188 |
|
|
|
8 |
H |
0.207 |
|
|
|
9 |
H |
0.205 |
|
|
|
10 |
H |
0.188 |
|
|
|
11 |
H |
0.207 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.474 |
-2.232 |
0.000 |
2.281 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.982 |
-0.822 |
0.000 |
y |
-0.822 |
-37.886 |
0.000 |
z |
0.000 |
0.000 |
-38.949 |
|
Traceless |
| x | y | z |
x |
-0.564 |
-0.822 |
0.000 |
y |
-0.822 |
1.079 |
0.000 |
z |
0.000 |
0.000 |
-0.515 |
|
Polar |
3z2-r2 | -1.030 |
x2-y2 | -1.096 |
xy | -0.822 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.446 |
-0.248 |
0.000 |
y |
-0.248 |
10.472 |
0.000 |
z |
0.000 |
0.000 |
8.283 |
<r2> (average value of r
2) Å
2
<r2> |
153.861 |
(<r2>)1/2 |
12.404 |