Vibrational Frequencies calculated at B3PW91/STO-3G
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' |
3507 |
3104 |
0.82 |
|
|
|
2 |
A' |
3371 |
2983 |
2.49 |
|
|
|
3 |
A' |
3352 |
2966 |
1.40 |
|
|
|
4 |
A' |
3334 |
2951 |
1.73 |
|
|
|
5 |
A' |
1697 |
1502 |
3.53 |
|
|
|
6 |
A' |
1673 |
1481 |
0.59 |
|
|
|
7 |
A' |
1654 |
1463 |
1.53 |
|
|
|
8 |
A' |
1580 |
1398 |
0.31 |
|
|
|
9 |
A' |
1507 |
1334 |
2.26 |
|
|
|
10 |
A' |
1384 |
1225 |
27.09 |
|
|
|
11 |
A' |
1203 |
1065 |
1.07 |
|
|
|
12 |
A' |
1141 |
1010 |
0.53 |
|
|
|
13 |
A' |
989 |
876 |
8.29 |
|
|
|
14 |
A' |
779 |
689 |
9.63 |
|
|
|
15 |
A' |
334 |
296 |
0.54 |
|
|
|
16 |
A' |
221 |
196 |
0.97 |
|
|
|
17 |
A" |
3508 |
3104 |
2.10 |
|
|
|
18 |
A" |
3480 |
3080 |
1.35 |
|
|
|
19 |
A" |
3464 |
3065 |
0.32 |
|
|
|
20 |
A" |
1689 |
1495 |
4.81 |
|
|
|
21 |
A" |
1425 |
1261 |
0.00 |
|
|
|
22 |
A" |
1360 |
1203 |
0.24 |
|
|
|
23 |
A" |
1167 |
1032 |
0.05 |
|
|
|
24 |
A" |
932 |
825 |
1.04 |
|
|
|
25 |
A" |
793 |
702 |
6.30 |
|
|
|
26 |
A" |
232 |
206 |
0.03 |
|
|
|
27 |
A" |
110 |
97 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22941.2 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 20303.0 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.186 |
|
|
|
2 |
C |
-0.136 |
|
|
|
3 |
C |
-0.231 |
|
|
|
4 |
Br |
-0.037 |
|
|
|
5 |
H |
0.093 |
|
|
|
6 |
H |
0.093 |
|
|
|
7 |
H |
0.082 |
|
|
|
8 |
H |
0.082 |
|
|
|
9 |
H |
0.082 |
|
|
|
10 |
H |
0.078 |
|
|
|
11 |
H |
0.078 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.958 |
1.376 |
0.000 |
1.677 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.807 |
-0.388 |
0.000 |
y |
-0.388 |
-35.310 |
0.000 |
z |
0.000 |
0.000 |
-35.293 |
|
Traceless |
| x | y | z |
x |
-0.505 |
-0.388 |
0.000 |
y |
-0.388 |
0.240 |
0.000 |
z |
0.000 |
0.000 |
0.265 |
|
Polar |
3z2-r2 | 0.530 |
x2-y2 | -0.497 |
xy | -0.388 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.385 |
1.178 |
0.000 |
y |
1.178 |
3.987 |
0.000 |
z |
0.000 |
0.000 |
2.385 |
<r2> (average value of r
2) Å
2
<r2> |
207.752 |
(<r2>)1/2 |
14.414 |