Vibrational Frequencies calculated at HF/aug-cc-pVQZ
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' |
3248 |
2951 |
32.02 |
98.04 |
0.05 |
0.10 |
2 |
A' |
3223 |
2928 |
8.74 |
89.98 |
0.49 |
0.66 |
3 |
A' |
3161 |
2872 |
27.68 |
182.29 |
0.07 |
0.12 |
4 |
A' |
1615 |
1467 |
1.76 |
1.64 |
0.73 |
0.85 |
5 |
A' |
1611 |
1463 |
1.54 |
6.73 |
0.66 |
0.80 |
6 |
A' |
1539 |
1398 |
2.83 |
0.77 |
0.65 |
0.79 |
7 |
A' |
1398 |
1270 |
71.68 |
8.13 |
0.28 |
0.44 |
8 |
A' |
1158 |
1052 |
0.65 |
5.00 |
0.10 |
0.18 |
9 |
A' |
1038 |
943 |
13.90 |
3.90 |
0.73 |
0.84 |
10 |
A' |
602 |
547 |
28.46 |
28.20 |
0.20 |
0.34 |
11 |
A' |
307 |
279 |
2.36 |
3.20 |
0.25 |
0.40 |
12 |
A" |
3307 |
3005 |
9.41 |
38.02 |
0.75 |
0.86 |
13 |
A" |
3247 |
2950 |
15.47 |
58.43 |
0.75 |
0.86 |
14 |
A" |
1602 |
1456 |
8.55 |
5.27 |
0.75 |
0.86 |
15 |
A" |
1372 |
1246 |
0.12 |
0.97 |
0.75 |
0.86 |
16 |
A" |
1128 |
1025 |
0.12 |
0.90 |
0.75 |
0.86 |
17 |
A" |
831 |
755 |
2.67 |
0.00 |
0.75 |
0.86 |
18 |
A" |
275 |
250 |
0.03 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15330.8 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 13928.1 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 HF/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.777 |
|
|
|
2 |
C |
-0.487 |
|
|
|
3 |
Br |
-0.108 |
|
|
|
4 |
H |
0.289 |
|
|
|
5 |
H |
0.289 |
|
|
|
6 |
H |
0.261 |
|
|
|
7 |
H |
0.266 |
|
|
|
8 |
H |
0.266 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.544 |
-2.386 |
0.000 |
2.448 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.107 |
-1.039 |
0.000 |
y |
-1.039 |
-30.415 |
0.000 |
z |
0.000 |
0.000 |
-32.410 |
|
Traceless |
| x | y | z |
x |
-0.695 |
-1.039 |
0.000 |
y |
-1.039 |
1.844 |
0.000 |
z |
0.000 |
0.000 |
-1.149 |
|
Polar |
3z2-r2 | -2.298 |
x2-y2 | -1.693 |
xy | -1.039 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.331 |
-0.140 |
0.000 |
y |
-0.140 |
8.692 |
0.000 |
z |
0.000 |
0.000 |
5.982 |
<r2> (average value of r
2) Å
2
<r2> |
105.715 |
(<r2>)1/2 |
10.282 |