Vibrational Frequencies calculated at B1B95/aug-cc-pVDZ
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' |
3855 |
3692 |
147.73 |
|
|
|
2 |
A' |
3194 |
3060 |
9.57 |
|
|
|
3 |
A' |
1814 |
1737 |
401.73 |
|
|
|
4 |
A' |
1329 |
1273 |
3.75 |
|
|
|
5 |
A' |
1014 |
972 |
156.71 |
|
|
|
6 |
A' |
945 |
905 |
11.22 |
|
|
|
7 |
A' |
645 |
618 |
80.69 |
|
|
|
8 |
A' |
370 |
354 |
15.11 |
|
|
|
9 |
A" |
3282 |
3144 |
0.39 |
|
|
|
10 |
A" |
771 |
739 |
33.77 |
|
|
|
11 |
A" |
595 |
570 |
79.95 |
|
|
|
12 |
A" |
321 |
307 |
0.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9067.4 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 8685.7 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 B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.677 |
|
|
|
2 |
B |
0.059 |
|
|
|
3 |
O |
-0.189 |
|
|
|
4 |
H |
-0.371 |
|
|
|
5 |
H |
-0.371 |
|
|
|
6 |
H |
0.196 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.476 |
-1.759 |
0.000 |
2.296 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.441 |
3.098 |
0.000 |
y |
3.098 |
-17.126 |
0.000 |
z |
0.000 |
0.000 |
-17.173 |
|
Traceless |
| x | y | z |
x |
-2.291 |
3.098 |
0.000 |
y |
3.098 |
1.181 |
0.000 |
z |
0.000 |
0.000 |
1.110 |
|
Polar |
3z2-r2 | 2.221 |
x2-y2 | -2.314 |
xy | 3.098 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.771 |
0.161 |
0.000 |
y |
0.161 |
6.823 |
0.000 |
z |
0.000 |
0.000 |
3.920 |
<r2> (average value of r
2) Å
2
<r2> |
49.759 |
(<r2>)1/2 |
7.054 |