Vibrational Frequencies calculated at B97D3/cc-pVTZ
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 |
3155 |
3111 |
2.47 |
|
|
|
2 |
A1 |
3142 |
3098 |
19.19 |
|
|
|
3 |
A1 |
3119 |
3076 |
0.16 |
|
|
|
4 |
A1 |
1579 |
1557 |
27.06 |
|
|
|
5 |
A1 |
1475 |
1454 |
38.41 |
|
|
|
6 |
A1 |
1178 |
1162 |
0.02 |
|
|
|
7 |
A1 |
1059 |
1044 |
20.73 |
|
|
|
8 |
A1 |
1020 |
1006 |
26.87 |
|
|
|
9 |
A1 |
1000 |
986 |
11.51 |
|
|
|
10 |
A1 |
667 |
658 |
22.74 |
|
|
|
11 |
A1 |
307 |
303 |
3.02 |
|
|
|
12 |
A2 |
949 |
935 |
0.00 |
|
|
|
13 |
A2 |
817 |
806 |
0.00 |
|
|
|
14 |
A2 |
402 |
396 |
0.00 |
|
|
|
15 |
B1 |
971 |
958 |
0.09 |
|
|
|
16 |
B1 |
893 |
881 |
1.68 |
|
|
|
17 |
B1 |
729 |
719 |
48.44 |
|
|
|
18 |
B1 |
685 |
676 |
20.97 |
|
|
|
19 |
B1 |
457 |
451 |
7.81 |
|
|
|
20 |
B1 |
159 |
157 |
0.32 |
|
|
|
21 |
B2 |
3153 |
3108 |
10.25 |
|
|
|
22 |
B2 |
3128 |
3084 |
12.43 |
|
|
|
23 |
B2 |
1586 |
1564 |
2.31 |
|
|
|
24 |
B2 |
1446 |
1425 |
6.44 |
|
|
|
25 |
B2 |
1329 |
1310 |
0.87 |
|
|
|
26 |
B2 |
1308 |
1289 |
0.30 |
|
|
|
27 |
B2 |
1163 |
1146 |
0.12 |
|
|
|
28 |
B2 |
1076 |
1061 |
4.38 |
|
|
|
29 |
B2 |
615 |
606 |
0.28 |
|
|
|
30 |
B2 |
247 |
244 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19407.3 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19135.6 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
-0.068 |
|
|
|
2 |
C |
0.006 |
|
|
|
3 |
C |
-0.107 |
|
|
|
4 |
C |
-0.107 |
|
|
|
5 |
C |
-0.072 |
|
|
|
6 |
C |
-0.072 |
|
|
|
7 |
C |
-0.106 |
|
|
|
8 |
H |
0.113 |
|
|
|
9 |
H |
0.113 |
|
|
|
10 |
H |
0.101 |
|
|
|
11 |
H |
0.101 |
|
|
|
12 |
H |
0.101 |
|
|
|
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 |
-1.818 |
1.818 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-56.512 |
0.000 |
0.000 |
y |
0.000 |
-48.185 |
0.000 |
z |
0.000 |
0.000 |
-49.121 |
|
Traceless |
| x | y | z |
x |
-7.858 |
0.000 |
0.000 |
y |
0.000 |
4.631 |
0.000 |
z |
0.000 |
0.000 |
3.227 |
|
Polar |
3z2-r2 | 6.454 |
x2-y2 | -8.326 |
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 |
6.508 |
0.000 |
0.000 |
y |
0.000 |
13.010 |
0.000 |
z |
0.000 |
0.000 |
18.291 |
<r2> (average value of r
2) Å
2
<r2> |
345.767 |
(<r2>)1/2 |
18.595 |