Vibrational Frequencies calculated at TPSSh/cc-pVTZ
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' |
3774 |
3655 |
116.76 |
|
|
|
2 |
A' |
3152 |
3052 |
5.51 |
|
|
|
3 |
A' |
1792 |
1735 |
347.08 |
|
|
|
4 |
A' |
1366 |
1322 |
3.95 |
|
|
|
5 |
A' |
1000 |
969 |
151.29 |
|
|
|
6 |
A' |
940 |
910 |
18.26 |
|
|
|
7 |
A' |
643 |
622 |
74.91 |
|
|
|
8 |
A' |
357 |
346 |
14.48 |
|
|
|
9 |
A" |
3224 |
3122 |
0.02 |
|
|
|
10 |
A" |
789 |
764 |
34.87 |
|
|
|
11 |
A" |
611 |
591 |
79.18 |
|
|
|
12 |
A" |
325 |
315 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8986.1 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 8701.2 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 TPSSh/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.384 |
|
|
|
2 |
B |
0.118 |
|
|
|
3 |
O |
-0.207 |
|
|
|
4 |
H |
0.115 |
|
|
|
5 |
H |
0.115 |
|
|
|
6 |
H |
0.244 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.511 |
-1.759 |
0.000 |
2.319 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.930 |
0.174 |
0.000 |
y |
0.174 |
6.510 |
0.000 |
z |
0.000 |
0.000 |
3.438 |
<r2> (average value of r
2) Å
2
<r2> |
49.646 |
(<r2>)1/2 |
7.046 |