Vibrational Frequencies calculated at B1B95/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' |
3572 |
3154 |
1.83 |
|
|
|
2 |
A' |
3461 |
3056 |
1.10 |
|
|
|
3 |
A' |
3414 |
3015 |
38.46 |
|
|
|
4 |
A' |
1820 |
1607 |
29.50 |
|
|
|
5 |
A' |
1531 |
1352 |
8.59 |
|
|
|
6 |
A' |
1391 |
1228 |
13.79 |
|
|
|
7 |
A' |
1104 |
975 |
9.01 |
|
|
|
8 |
A' |
704 |
622 |
15.34 |
|
|
|
9 |
A' |
362 |
320 |
0.31 |
|
|
|
10 |
A" |
1074 |
948 |
15.63 |
|
|
|
11 |
A" |
983 |
868 |
19.18 |
|
|
|
12 |
A" |
629 |
556 |
2.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10022.7 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 8850.0 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.143 |
|
|
|
2 |
C |
-0.165 |
|
|
|
3 |
Br |
0.029 |
|
|
|
4 |
H |
0.099 |
|
|
|
5 |
H |
0.090 |
|
|
|
6 |
H |
0.090 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.255 |
-0.991 |
0.000 |
1.023 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.879 |
-0.347 |
0.000 |
y |
-0.347 |
-26.368 |
0.000 |
z |
0.000 |
0.000 |
-29.088 |
|
Traceless |
| x | y | z |
x |
0.849 |
-0.347 |
0.000 |
y |
-0.347 |
1.615 |
0.000 |
z |
0.000 |
0.000 |
-2.464 |
|
Polar |
3z2-r2 | -4.928 |
x2-y2 | -0.511 |
xy | -0.347 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.139 |
0.307 |
0.000 |
y |
0.307 |
4.807 |
0.000 |
z |
0.000 |
0.000 |
0.502 |
<r2> (average value of r
2) Å
2
<r2> |
91.291 |
(<r2>)1/2 |
9.555 |