Vibrational Frequencies calculated at wB97X-D/CEP-31G*
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' |
3129 |
3129 |
27.87 |
|
|
|
2 |
A' |
3036 |
3036 |
5.14 |
|
|
|
3 |
A' |
2571 |
2571 |
130.79 |
|
|
|
4 |
A' |
1499 |
1499 |
6.40 |
|
|
|
5 |
A' |
1365 |
1365 |
93.32 |
|
|
|
6 |
A' |
1235 |
1235 |
25.22 |
|
|
|
7 |
A' |
1088 |
1088 |
48.13 |
|
|
|
8 |
A' |
962 |
962 |
11.25 |
|
|
|
9 |
A' |
580 |
580 |
1.19 |
|
|
|
10 |
A" |
3176 |
3176 |
33.96 |
|
|
|
11 |
A" |
2632 |
2632 |
205.62 |
|
|
|
12 |
A" |
1461 |
1461 |
8.21 |
|
|
|
13 |
A" |
1054 |
1054 |
20.06 |
|
|
|
14 |
A" |
678 |
678 |
0.21 |
|
|
|
15 |
A" |
143 |
143 |
2.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12303.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12303.9 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 wB97X-D/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.279 |
|
|
|
2 |
B |
-0.434 |
|
|
|
3 |
H |
0.150 |
|
|
|
4 |
H |
0.171 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.111 |
|
|
|
7 |
H |
0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.127 |
-0.599 |
0.000 |
0.612 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.370 |
-0.119 |
0.000 |
y |
-0.119 |
-15.867 |
0.000 |
z |
0.000 |
0.000 |
-14.919 |
|
Traceless |
| x | y | z |
x |
2.024 |
-0.119 |
0.000 |
y |
-0.119 |
-1.723 |
0.000 |
z |
0.000 |
0.000 |
-0.301 |
|
Polar |
3z2-r2 | -0.602 |
x2-y2 | 2.498 |
xy | -0.119 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.765 |
-0.009 |
0.000 |
y |
-0.009 |
3.832 |
0.000 |
z |
0.000 |
0.000 |
3.080 |
<r2> (average value of r
2) Å
2
<r2> |
26.867 |
(<r2>)1/2 |
5.183 |