Vibrational Frequencies calculated at BLYP/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 |
A' |
3073 |
3056 |
36.12 |
|
|
|
2 |
A' |
3047 |
3030 |
11.35 |
|
|
|
3 |
A' |
3030 |
3014 |
8.20 |
|
|
|
4 |
A' |
2970 |
2953 |
30.40 |
|
|
|
5 |
A' |
1535 |
1526 |
7.33 |
|
|
|
6 |
A' |
1521 |
1512 |
8.70 |
|
|
|
7 |
A' |
1432 |
1424 |
4.55 |
|
|
|
8 |
A' |
1250 |
1243 |
43.78 |
|
|
|
9 |
A' |
1176 |
1170 |
40.48 |
|
|
|
10 |
A' |
1053 |
1047 |
8.12 |
|
|
|
11 |
A' |
855 |
851 |
9.22 |
|
|
|
12 |
A' |
529 |
526 |
14.81 |
|
|
|
13 |
A' |
397 |
395 |
1.32 |
|
|
|
14 |
A' |
286 |
284 |
2.74 |
|
|
|
15 |
A' |
249 |
248 |
0.60 |
|
|
|
16 |
A" |
3061 |
3044 |
13.24 |
|
|
|
17 |
A" |
3031 |
3015 |
7.19 |
|
|
|
18 |
A" |
2963 |
2947 |
7.81 |
|
|
|
19 |
A" |
1514 |
1506 |
1.45 |
|
|
|
20 |
A" |
1508 |
1499 |
2.61 |
|
|
|
21 |
A" |
1418 |
1410 |
9.85 |
|
|
|
22 |
A" |
1350 |
1342 |
3.43 |
|
|
|
23 |
A" |
1107 |
1101 |
4.18 |
|
|
|
24 |
A" |
963 |
957 |
2.83 |
|
|
|
25 |
A" |
939 |
934 |
0.03 |
|
|
|
26 |
A" |
274 |
273 |
0.78 |
|
|
|
27 |
A" |
234 |
233 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20382.0 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 20269.9 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 BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.398 |
|
|
|
2 |
Br |
-0.001 |
|
|
|
3 |
H |
0.231 |
|
|
|
4 |
C |
-0.494 |
|
|
|
5 |
C |
-0.494 |
|
|
|
6 |
H |
0.196 |
|
|
|
7 |
H |
0.184 |
|
|
|
8 |
H |
0.197 |
|
|
|
9 |
H |
0.196 |
|
|
|
10 |
H |
0.184 |
|
|
|
11 |
H |
0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.426 |
-2.091 |
0.000 |
2.134 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.184 |
-0.595 |
0.000 |
y |
-0.595 |
-37.162 |
0.000 |
z |
0.000 |
0.000 |
-38.079 |
|
Traceless |
| x | y | z |
x |
-0.564 |
-0.595 |
0.000 |
y |
-0.595 |
0.970 |
0.000 |
z |
0.000 |
0.000 |
-0.406 |
|
Polar |
3z2-r2 | -0.812 |
x2-y2 | -1.022 |
xy | -0.595 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.894 |
-0.557 |
0.000 |
y |
-0.557 |
8.764 |
0.000 |
z |
0.000 |
0.000 |
5.624 |
<r2> (average value of r
2) Å
2
<r2> |
162.559 |
(<r2>)1/2 |
12.750 |