Vibrational Frequencies calculated at B1B95/cc-pVDZ
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' |
3280 |
3152 |
0.92 |
|
|
|
2 |
A' |
3237 |
3112 |
3.67 |
|
|
|
3 |
A' |
3171 |
3048 |
0.00 |
|
|
|
4 |
A' |
1685 |
1620 |
49.90 |
|
|
|
5 |
A' |
1375 |
1322 |
7.69 |
|
|
|
6 |
A' |
1259 |
1210 |
24.40 |
|
|
|
7 |
A' |
1002 |
963 |
11.60 |
|
|
|
8 |
A' |
622 |
598 |
24.93 |
|
|
|
9 |
A' |
345 |
331 |
0.07 |
|
|
|
10 |
A" |
970 |
932 |
34.63 |
|
|
|
11 |
A" |
917 |
881 |
22.01 |
|
|
|
12 |
A" |
597 |
574 |
13.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9229.4 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8871.3 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.162 |
|
|
|
2 |
C |
0.041 |
|
|
|
3 |
Br |
-0.041 |
|
|
|
4 |
H |
0.065 |
|
|
|
5 |
H |
0.050 |
|
|
|
6 |
H |
0.048 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.234 |
-1.345 |
0.000 |
1.365 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.746 |
-0.508 |
0.000 |
y |
-0.508 |
-26.707 |
0.000 |
z |
0.000 |
0.000 |
-32.466 |
|
Traceless |
| x | y | z |
x |
0.841 |
-0.508 |
0.000 |
y |
-0.508 |
3.899 |
0.000 |
z |
0.000 |
0.000 |
-4.740 |
|
Polar |
3z2-r2 | -9.480 |
x2-y2 | -2.039 |
xy | -0.508 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.824 |
0.527 |
0.000 |
y |
0.527 |
8.386 |
0.000 |
z |
0.000 |
0.000 |
2.694 |
<r2> (average value of r
2) Å
2
<r2> |
92.010 |
(<r2>)1/2 |
9.592 |