Vibrational Frequencies calculated at B3PW91/6-311G**
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' |
3077 |
2964 |
14.24 |
|
|
|
2 |
A' |
2977 |
2867 |
3.73 |
|
|
|
3 |
A' |
2557 |
2462 |
113.69 |
|
|
|
4 |
A' |
1471 |
1417 |
3.69 |
|
|
|
5 |
A' |
1323 |
1274 |
76.21 |
|
|
|
6 |
A' |
1239 |
1194 |
18.39 |
|
|
|
7 |
A' |
1079 |
1039 |
65.90 |
|
|
|
8 |
A' |
976 |
940 |
12.29 |
|
|
|
9 |
A' |
556 |
535 |
0.79 |
|
|
|
10 |
A" |
3129 |
3014 |
16.16 |
|
|
|
11 |
A" |
2627 |
2530 |
155.72 |
|
|
|
12 |
A" |
1424 |
1371 |
5.24 |
|
|
|
13 |
A" |
1057 |
1018 |
20.28 |
|
|
|
14 |
A" |
684 |
658 |
0.66 |
|
|
|
15 |
A" |
166 |
160 |
2.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12171.0 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 11721.9 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.481 |
|
|
|
2 |
B |
0.118 |
|
|
|
3 |
H |
0.131 |
|
|
|
4 |
H |
0.132 |
|
|
|
5 |
H |
0.132 |
|
|
|
6 |
H |
-0.016 |
|
|
|
7 |
H |
-0.016 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.121 |
-0.685 |
0.000 |
0.695 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.679 |
-0.196 |
0.000 |
y |
-0.196 |
-16.377 |
0.000 |
z |
0.000 |
0.000 |
-15.596 |
|
Traceless |
| x | y | z |
x |
2.307 |
-0.196 |
0.000 |
y |
-0.196 |
-1.739 |
0.000 |
z |
0.000 |
0.000 |
-0.568 |
|
Polar |
3z2-r2 | -1.136 |
x2-y2 | 2.698 |
xy | -0.196 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.063 |
-0.027 |
0.000 |
y |
-0.027 |
4.642 |
0.000 |
z |
0.000 |
0.000 |
4.097 |
<r2> (average value of r
2) Å
2
<r2> |
29.234 |
(<r2>)1/2 |
5.407 |