Vibrational Frequencies calculated at TPSSh/aug-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 |
A1 |
3570 |
3446 |
16.48 |
134.37 |
0.08 |
0.15 |
2 |
A1 |
2582 |
2492 |
95.97 |
149.08 |
0.07 |
0.13 |
3 |
A1 |
1654 |
1596 |
68.72 |
3.70 |
0.64 |
0.78 |
4 |
A1 |
1353 |
1306 |
65.46 |
13.93 |
0.04 |
0.07 |
5 |
A1 |
1159 |
1119 |
1.04 |
14.66 |
0.21 |
0.35 |
6 |
A2 |
859 |
830 |
0.00 |
0.64 |
0.75 |
0.86 |
7 |
B1 |
1012 |
976 |
22.10 |
0.20 |
0.75 |
0.86 |
8 |
B1 |
621 |
599 |
170.49 |
0.14 |
0.75 |
0.86 |
9 |
B2 |
3660 |
3533 |
22.07 |
56.04 |
0.75 |
0.86 |
10 |
B2 |
2659 |
2566 |
166.91 |
45.92 |
0.75 |
0.86 |
11 |
B2 |
1139 |
1100 |
33.74 |
0.17 |
0.75 |
0.86 |
12 |
B2 |
737 |
712 |
0.31 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10502.1 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 10136.7 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.064 |
|
|
|
2 |
N |
-0.042 |
|
|
|
3 |
H |
-0.061 |
|
|
|
4 |
H |
-0.061 |
|
|
|
5 |
H |
0.114 |
|
|
|
6 |
H |
0.114 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.911 |
1.911 |
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 |
3.294 |
0.000 |
0.000 |
y |
0.000 |
3.914 |
0.000 |
z |
0.000 |
0.000 |
4.772 |
<r2> (average value of r
2) Å
2
<r2> |
24.302 |
(<r2>)1/2 |
4.930 |