Vibrational Frequencies calculated at HSEh1PBE/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 |
3619 |
3481 |
21.69 |
128.79 |
0.08 |
0.14 |
2 |
A1 |
2573 |
2475 |
95.38 |
154.68 |
0.07 |
0.12 |
3 |
A1 |
1645 |
1582 |
77.16 |
3.59 |
0.61 |
0.76 |
4 |
A1 |
1362 |
1310 |
59.52 |
14.44 |
0.04 |
0.08 |
5 |
A1 |
1151 |
1107 |
0.23 |
11.86 |
0.24 |
0.39 |
6 |
A2 |
856 |
823 |
0.00 |
0.67 |
0.75 |
0.86 |
7 |
B1 |
1008 |
969 |
24.67 |
0.12 |
0.75 |
0.86 |
8 |
B1 |
622 |
599 |
174.27 |
0.13 |
0.75 |
0.86 |
9 |
B2 |
3713 |
3572 |
30.09 |
51.05 |
0.75 |
0.86 |
10 |
B2 |
2652 |
2551 |
159.36 |
45.43 |
0.75 |
0.86 |
11 |
B2 |
1132 |
1089 |
33.59 |
0.17 |
0.75 |
0.86 |
12 |
B2 |
740 |
712 |
0.27 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10536.9 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 10134.4 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.090 |
|
|
|
2 |
N |
-0.114 |
|
|
|
3 |
H |
-0.041 |
|
|
|
4 |
H |
-0.041 |
|
|
|
5 |
H |
0.143 |
|
|
|
6 |
H |
0.143 |
|
|
|
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 |
1.902 |
1.902 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.972 |
0.000 |
0.000 |
y |
0.000 |
-13.248 |
0.000 |
z |
0.000 |
0.000 |
-13.285 |
|
Traceless |
| x | y | z |
x |
-1.705 |
0.000 |
0.000 |
y |
0.000 |
0.881 |
0.000 |
z |
0.000 |
0.000 |
0.824 |
|
Polar |
3z2-r2 | 1.649 |
x2-y2 | -1.724 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.266 |
0.000 |
0.000 |
y |
0.000 |
3.896 |
0.000 |
z |
0.000 |
0.000 |
4.704 |
<r2> (average value of r
2) Å
2
<r2> |
24.233 |
(<r2>)1/2 |
4.923 |