Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
3099 |
2943 |
9.37 |
|
|
|
2 |
A' |
2996 |
2845 |
3.53 |
|
|
|
3 |
A' |
2605 |
2474 |
91.85 |
|
|
|
4 |
A' |
1537 |
1459 |
5.59 |
|
|
|
5 |
A' |
1393 |
1323 |
76.57 |
|
|
|
6 |
A' |
1262 |
1198 |
35.51 |
|
|
|
7 |
A' |
1100 |
1045 |
86.33 |
|
|
|
8 |
A' |
984 |
934 |
13.75 |
|
|
|
9 |
A' |
634 |
602 |
0.58 |
|
|
|
10 |
A" |
3149 |
2991 |
11.93 |
|
|
|
11 |
A" |
2683 |
2547 |
134.86 |
|
|
|
12 |
A" |
1506 |
1430 |
7.43 |
|
|
|
13 |
A" |
1090 |
1035 |
27.28 |
|
|
|
14 |
A" |
703 |
667 |
0.03 |
|
|
|
15 |
A" |
110 |
105 |
3.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12424.6 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 11798.4 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.917 |
|
|
|
2 |
B |
0.229 |
|
|
|
3 |
H |
0.233 |
|
|
|
4 |
H |
0.224 |
|
|
|
5 |
H |
0.224 |
|
|
|
6 |
H |
0.004 |
|
|
|
7 |
H |
0.004 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.156 |
-0.722 |
0.000 |
0.738 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.655 |
-0.204 |
0.000 |
y |
-0.204 |
-16.173 |
0.000 |
z |
0.000 |
0.000 |
-15.597 |
|
Traceless |
| x | y | z |
x |
2.230 |
-0.204 |
0.000 |
y |
-0.204 |
-1.547 |
0.000 |
z |
0.000 |
0.000 |
-0.683 |
|
Polar |
3z2-r2 | -1.365 |
x2-y2 | 2.518 |
xy | -0.204 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.644 |
-0.037 |
0.000 |
y |
-0.037 |
3.920 |
0.000 |
z |
0.000 |
0.000 |
3.427 |
<r2> (average value of r
2) Å
2
<r2> |
29.393 |
(<r2>)1/2 |
5.422 |