Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
3162 |
3015 |
2.44 |
|
|
|
2 |
A1 |
3148 |
3001 |
9.74 |
|
|
|
3 |
A1 |
3125 |
2980 |
0.07 |
|
|
|
4 |
A1 |
1563 |
1490 |
22.65 |
|
|
|
5 |
A1 |
1479 |
1410 |
45.48 |
|
|
|
6 |
A1 |
1200 |
1145 |
0.05 |
|
|
|
7 |
A1 |
1077 |
1027 |
31.83 |
|
|
|
8 |
A1 |
1030 |
982 |
15.61 |
|
|
|
9 |
A1 |
1005 |
958 |
0.03 |
|
|
|
10 |
A1 |
687 |
655 |
16.33 |
|
|
|
11 |
A1 |
320 |
305 |
1.88 |
|
|
|
12 |
A2 |
959 |
915 |
0.00 |
|
|
|
13 |
A2 |
826 |
788 |
0.00 |
|
|
|
14 |
A2 |
410 |
391 |
0.00 |
|
|
|
15 |
B1 |
986 |
940 |
0.20 |
|
|
|
16 |
B1 |
900 |
858 |
3.14 |
|
|
|
17 |
B1 |
739 |
705 |
47.84 |
|
|
|
18 |
B1 |
702 |
670 |
47.72 |
|
|
|
19 |
B1 |
459 |
438 |
10.17 |
|
|
|
20 |
B1 |
169 |
161 |
0.76 |
|
|
|
21 |
B2 |
3157 |
3011 |
4.45 |
|
|
|
22 |
B2 |
3134 |
2988 |
6.95 |
|
|
|
23 |
B2 |
1566 |
1493 |
3.17 |
|
|
|
24 |
B2 |
1450 |
1383 |
9.24 |
|
|
|
25 |
B2 |
1331 |
1269 |
1.96 |
|
|
|
26 |
B2 |
1310 |
1249 |
0.00 |
|
|
|
27 |
B2 |
1195 |
1140 |
0.23 |
|
|
|
28 |
B2 |
1079 |
1028 |
4.62 |
|
|
|
29 |
B2 |
630 |
600 |
0.27 |
|
|
|
30 |
B2 |
241 |
230 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19519.3 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 18611.7 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 PBEPBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
-0.017 |
|
|
|
2 |
C |
-0.056 |
|
|
|
3 |
C |
-0.200 |
|
|
|
4 |
C |
-0.200 |
|
|
|
5 |
C |
-0.192 |
|
|
|
6 |
C |
-0.192 |
|
|
|
7 |
C |
-0.197 |
|
|
|
8 |
H |
0.218 |
|
|
|
9 |
H |
0.218 |
|
|
|
10 |
H |
0.207 |
|
|
|
11 |
H |
0.207 |
|
|
|
12 |
H |
0.204 |
|
|
|
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 |
-1.403 |
1.403 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.289 |
0.000 |
0.000 |
y |
0.000 |
-47.017 |
0.000 |
z |
0.000 |
0.000 |
-46.888 |
|
Traceless |
| x | y | z |
x |
-10.337 |
0.000 |
0.000 |
y |
0.000 |
5.071 |
0.000 |
z |
0.000 |
0.000 |
5.265 |
|
Polar |
3z2-r2 | 10.531 |
x2-y2 | -10.272 |
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 |
3.631 |
0.000 |
0.000 |
y |
0.000 |
11.122 |
0.000 |
z |
0.000 |
0.000 |
16.018 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |