Vibrational Frequencies calculated at HF/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 |
3400 |
3069 |
3.26 |
|
|
|
2 |
A1 |
3384 |
3054 |
13.32 |
|
|
|
3 |
A1 |
3359 |
3032 |
0.00 |
|
|
|
4 |
A1 |
1753 |
1582 |
18.73 |
|
|
|
5 |
A1 |
1655 |
1494 |
43.33 |
|
|
|
6 |
A1 |
1327 |
1197 |
0.05 |
|
|
|
7 |
A1 |
1191 |
1075 |
33.73 |
|
|
|
8 |
A1 |
1142 |
1030 |
9.39 |
|
|
|
9 |
A1 |
1100 |
993 |
0.66 |
|
|
|
10 |
A1 |
761 |
687 |
17.15 |
|
|
|
11 |
A1 |
348 |
314 |
1.59 |
|
|
|
12 |
A2 |
1160 |
1047 |
0.00 |
|
|
|
13 |
A2 |
989 |
892 |
0.00 |
|
|
|
14 |
A2 |
470 |
425 |
0.00 |
|
|
|
15 |
B1 |
1191 |
1075 |
0.25 |
|
|
|
16 |
B1 |
1087 |
981 |
4.46 |
|
|
|
17 |
B1 |
870 |
785 |
74.80 |
|
|
|
18 |
B1 |
802 |
724 |
41.32 |
|
|
|
19 |
B1 |
532 |
480 |
10.55 |
|
|
|
20 |
B1 |
193 |
174 |
0.66 |
|
|
|
21 |
B2 |
3396 |
3065 |
6.03 |
|
|
|
22 |
B2 |
3370 |
3042 |
8.63 |
|
|
|
23 |
B2 |
1748 |
1578 |
3.18 |
|
|
|
24 |
B2 |
1614 |
1457 |
12.75 |
|
|
|
25 |
B2 |
1489 |
1344 |
2.25 |
|
|
|
26 |
B2 |
1348 |
1217 |
0.26 |
|
|
|
27 |
B2 |
1239 |
1118 |
0.36 |
|
|
|
28 |
B2 |
1182 |
1067 |
2.19 |
|
|
|
29 |
B2 |
707 |
638 |
0.19 |
|
|
|
30 |
B2 |
267 |
241 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21536.9 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 19439.2 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
-0.032 |
|
|
|
2 |
C |
-0.088 |
|
|
|
3 |
C |
-0.231 |
|
|
|
4 |
C |
-0.231 |
|
|
|
5 |
C |
-0.231 |
|
|
|
6 |
C |
-0.231 |
|
|
|
7 |
C |
-0.240 |
|
|
|
8 |
H |
0.267 |
|
|
|
9 |
H |
0.267 |
|
|
|
10 |
H |
0.251 |
|
|
|
11 |
H |
0.251 |
|
|
|
12 |
H |
0.249 |
|
|
|
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 |
-1.843 |
1.843 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.432 |
0.000 |
0.000 |
y |
0.000 |
-47.655 |
0.000 |
z |
0.000 |
0.000 |
-48.052 |
|
Traceless |
| x | y | z |
x |
-10.579 |
0.000 |
0.000 |
y |
0.000 |
5.587 |
0.000 |
z |
0.000 |
0.000 |
4.991 |
|
Polar |
3z2-r2 | 9.982 |
x2-y2 | -10.777 |
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 |
3.413 |
0.000 |
0.000 |
y |
0.000 |
10.457 |
0.000 |
z |
0.000 |
0.000 |
14.579 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |