Vibrational Frequencies calculated at HSEh1PBE/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' |
3793 |
3350 |
0.57 |
|
|
|
2 |
A' |
3436 |
3034 |
46.63 |
|
|
|
3 |
A' |
2032 |
1795 |
144.84 |
|
|
|
4 |
A' |
1557 |
1375 |
2.26 |
|
|
|
5 |
A' |
1191 |
1052 |
91.77 |
|
|
|
6 |
A' |
1012 |
894 |
20.23 |
|
|
|
7 |
A' |
814 |
719 |
46.32 |
|
|
|
8 |
A' |
368 |
325 |
14.52 |
|
|
|
9 |
A" |
3565 |
3148 |
4.00 |
|
|
|
10 |
A" |
897 |
792 |
47.15 |
|
|
|
11 |
A" |
757 |
668 |
54.65 |
|
|
|
12 |
A" |
337 |
298 |
2.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9879.8 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 8724.8 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 HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.359 |
|
|
|
2 |
B |
0.246 |
|
|
|
3 |
O |
-0.269 |
|
|
|
4 |
H |
0.071 |
|
|
|
5 |
H |
0.071 |
|
|
|
6 |
H |
0.241 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.464 |
-1.703 |
0.000 |
2.245 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.832 |
2.546 |
0.000 |
y |
2.546 |
-15.673 |
0.000 |
z |
0.000 |
0.000 |
-15.069 |
|
Traceless |
| x | y | z |
x |
-0.461 |
2.546 |
0.000 |
y |
2.546 |
-0.223 |
0.000 |
z |
0.000 |
0.000 |
0.684 |
|
Polar |
3z2-r2 | 1.368 |
x2-y2 | -0.159 |
xy | 2.546 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.863 |
0.429 |
0.000 |
y |
0.429 |
4.134 |
0.000 |
z |
0.000 |
0.000 |
1.249 |
<r2> (average value of r
2) Å
2
<r2> |
47.977 |
(<r2>)1/2 |
6.927 |