Vibrational Frequencies calculated at TPSSh/6-31G*
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 |
3227 |
3096 |
1.94 |
|
|
|
2 |
A1 |
3212 |
3082 |
24.37 |
|
|
|
3 |
A1 |
3189 |
3059 |
0.05 |
|
|
|
4 |
A1 |
1633 |
1567 |
24.42 |
|
|
|
5 |
A1 |
1521 |
1460 |
35.22 |
|
|
|
6 |
A1 |
1210 |
1161 |
0.00 |
|
|
|
7 |
A1 |
1091 |
1046 |
19.53 |
|
|
|
8 |
A1 |
1041 |
999 |
19.31 |
|
|
|
9 |
A1 |
1006 |
965 |
16.73 |
|
|
|
10 |
A1 |
670 |
643 |
22.01 |
|
|
|
11 |
A1 |
316 |
303 |
2.50 |
|
|
|
12 |
A2 |
975 |
936 |
0.00 |
|
|
|
13 |
A2 |
852 |
817 |
0.00 |
|
|
|
14 |
A2 |
414 |
397 |
0.00 |
|
|
|
15 |
B1 |
1000 |
959 |
0.27 |
|
|
|
16 |
B1 |
926 |
888 |
2.42 |
|
|
|
17 |
B1 |
756 |
725 |
52.27 |
|
|
|
18 |
B1 |
702 |
673 |
14.71 |
|
|
|
19 |
B1 |
470 |
451 |
5.95 |
|
|
|
20 |
B1 |
171 |
164 |
0.29 |
|
|
|
21 |
B2 |
3225 |
3094 |
12.40 |
|
|
|
22 |
B2 |
3199 |
3069 |
14.21 |
|
|
|
23 |
B2 |
1639 |
1572 |
2.08 |
|
|
|
24 |
B2 |
1489 |
1428 |
6.44 |
|
|
|
25 |
B2 |
1363 |
1307 |
0.88 |
|
|
|
26 |
B2 |
1345 |
1290 |
0.34 |
|
|
|
27 |
B2 |
1193 |
1145 |
0.09 |
|
|
|
28 |
B2 |
1103 |
1059 |
3.61 |
|
|
|
29 |
B2 |
617 |
592 |
0.25 |
|
|
|
30 |
B2 |
247 |
237 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19899.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 19091.4 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 TPSSh/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
-0.119 |
|
|
|
2 |
C |
0.048 |
|
|
|
3 |
C |
-0.164 |
|
|
|
4 |
C |
-0.164 |
|
|
|
5 |
C |
-0.159 |
|
|
|
6 |
C |
-0.159 |
|
|
|
7 |
C |
-0.152 |
|
|
|
8 |
H |
0.183 |
|
|
|
9 |
H |
0.183 |
|
|
|
10 |
H |
0.169 |
|
|
|
11 |
H |
0.169 |
|
|
|
12 |
H |
0.166 |
|
|
|
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 |
-1.860 |
1.860 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.649 |
0.000 |
0.000 |
y |
0.000 |
11.692 |
0.000 |
z |
0.000 |
0.000 |
16.443 |
<r2> (average value of r
2) Å
2
<r2> |
343.996 |
(<r2>)1/2 |
18.547 |