Vibrational Frequencies calculated at wB97X-D/Def2TZVPP
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' |
3134 |
2993 |
21.56 |
71.91 |
0.49 |
0.66 |
2 |
A' |
3117 |
2977 |
3.85 |
122.63 |
0.16 |
0.28 |
3 |
A' |
3056 |
2919 |
16.87 |
178.00 |
0.04 |
0.08 |
4 |
A' |
1504 |
1437 |
2.74 |
5.39 |
0.75 |
0.85 |
5 |
A' |
1494 |
1427 |
1.95 |
7.15 |
0.74 |
0.85 |
6 |
A' |
1422 |
1358 |
5.89 |
1.70 |
0.74 |
0.85 |
7 |
A' |
1294 |
1236 |
48.24 |
4.52 |
0.49 |
0.66 |
8 |
A' |
1089 |
1041 |
0.17 |
4.08 |
0.20 |
0.34 |
9 |
A' |
989 |
945 |
15.45 |
3.45 |
0.73 |
0.84 |
10 |
A' |
595 |
569 |
13.87 |
18.29 |
0.24 |
0.39 |
11 |
A' |
293 |
280 |
1.70 |
2.36 |
0.37 |
0.54 |
12 |
A" |
3185 |
3042 |
7.40 |
29.09 |
0.75 |
0.86 |
13 |
A" |
3146 |
3005 |
7.10 |
74.63 |
0.75 |
0.86 |
14 |
A" |
1492 |
1425 |
10.28 |
7.92 |
0.75 |
0.86 |
15 |
A" |
1275 |
1218 |
0.35 |
2.05 |
0.75 |
0.86 |
16 |
A" |
1047 |
1000 |
0.07 |
2.29 |
0.75 |
0.86 |
17 |
A" |
780 |
746 |
3.96 |
0.03 |
0.75 |
0.86 |
18 |
A" |
258 |
247 |
0.01 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14585.6 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 13932.1 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 wB97X-D/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.218 |
|
|
|
2 |
C |
-0.124 |
|
|
|
3 |
Br |
-0.145 |
|
|
|
4 |
H |
0.116 |
|
|
|
5 |
H |
0.116 |
|
|
|
6 |
H |
0.081 |
|
|
|
7 |
H |
0.087 |
|
|
|
8 |
H |
0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.471 |
-2.129 |
0.000 |
2.180 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.838 |
-0.988 |
0.000 |
y |
-0.988 |
-30.031 |
0.000 |
z |
0.000 |
0.000 |
-32.109 |
|
Traceless |
| x | y | z |
x |
-0.769 |
-0.988 |
0.000 |
y |
-0.988 |
1.943 |
0.000 |
z |
0.000 |
0.000 |
-1.174 |
|
Polar |
3z2-r2 | -2.348 |
x2-y2 | -1.808 |
xy | -0.988 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.897 |
-0.167 |
0.000 |
y |
-0.167 |
8.515 |
0.000 |
z |
0.000 |
0.000 |
5.527 |
<r2> (average value of r
2) Å
2
<r2> |
105.387 |
(<r2>)1/2 |
10.266 |