Vibrational Frequencies calculated at B97D3/STO-3G
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' |
3402 |
3402 |
1.42 |
39.57 |
0.73 |
0.84 |
2 |
A' |
3255 |
3255 |
4.82 |
35.09 |
0.15 |
0.27 |
3 |
A' |
3236 |
3236 |
1.45 |
61.42 |
0.02 |
0.03 |
4 |
A' |
1651 |
1651 |
1.49 |
8.08 |
0.74 |
0.85 |
5 |
A' |
1617 |
1617 |
1.07 |
20.20 |
0.75 |
0.86 |
6 |
A' |
1535 |
1535 |
0.40 |
7.21 |
0.63 |
0.77 |
7 |
A' |
1391 |
1391 |
38.52 |
2.33 |
0.58 |
0.73 |
8 |
A' |
1132 |
1132 |
3.08 |
4.69 |
0.56 |
0.72 |
9 |
A' |
1045 |
1045 |
8.28 |
4.22 |
0.73 |
0.84 |
10 |
A' |
667 |
667 |
4.14 |
12.25 |
0.30 |
0.46 |
11 |
A' |
297 |
297 |
1.10 |
2.32 |
0.54 |
0.70 |
12 |
A" |
3420 |
3420 |
2.65 |
15.63 |
0.75 |
0.86 |
13 |
A" |
3369 |
3369 |
2.72 |
41.89 |
0.75 |
0.86 |
14 |
A" |
1640 |
1640 |
3.24 |
17.11 |
0.75 |
0.86 |
15 |
A" |
1351 |
1351 |
0.12 |
11.46 |
0.75 |
0.86 |
16 |
A" |
1112 |
1112 |
1.35 |
5.38 |
0.75 |
0.86 |
17 |
A" |
813 |
813 |
3.66 |
0.48 |
0.75 |
0.86 |
18 |
A" |
240 |
240 |
0.06 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15585.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15585.3 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 B97D3/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.210 |
|
|
|
2 |
C |
-0.167 |
|
|
|
3 |
Br |
-0.040 |
|
|
|
4 |
H |
0.088 |
|
|
|
5 |
H |
0.088 |
|
|
|
6 |
H |
0.079 |
|
|
|
7 |
H |
0.081 |
|
|
|
8 |
H |
0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.372 |
-1.540 |
0.000 |
1.584 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.145 |
-0.593 |
0.000 |
y |
-0.593 |
-28.353 |
0.000 |
z |
0.000 |
0.000 |
-29.319 |
|
Traceless |
| x | y | z |
x |
-0.309 |
-0.593 |
0.000 |
y |
-0.593 |
0.879 |
0.000 |
z |
0.000 |
0.000 |
-0.570 |
|
Polar |
3z2-r2 | -1.140 |
x2-y2 | -0.792 |
xy | -0.593 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.867 |
-0.415 |
0.000 |
y |
-0.415 |
3.835 |
0.000 |
z |
0.000 |
0.000 |
1.687 |
<r2> (average value of r
2) Å
2
<r2> |
106.589 |
(<r2>)1/2 |
10.324 |