Vibrational Frequencies calculated at B1B95/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' |
3828 |
3679 |
145.08 |
|
|
|
2 |
A' |
3195 |
3071 |
8.83 |
|
|
|
3 |
A' |
1826 |
1756 |
351.44 |
|
|
|
4 |
A' |
1317 |
1266 |
3.53 |
|
|
|
5 |
A' |
1022 |
983 |
151.39 |
|
|
|
6 |
A' |
949 |
912 |
11.36 |
|
|
|
7 |
A' |
617 |
593 |
75.25 |
|
|
|
8 |
A' |
359 |
345 |
14.41 |
|
|
|
9 |
A" |
3286 |
3159 |
0.89 |
|
|
|
10 |
A" |
773 |
743 |
43.42 |
|
|
|
11 |
A" |
615 |
591 |
77.69 |
|
|
|
12 |
A" |
310 |
298 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9048.4 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8697.3 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.209 |
|
|
|
2 |
B |
-0.032 |
|
|
|
3 |
O |
-0.043 |
|
|
|
4 |
H |
0.050 |
|
|
|
5 |
H |
0.050 |
|
|
|
6 |
H |
0.185 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.597 |
-1.757 |
0.000 |
2.374 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.722 |
2.969 |
0.000 |
y |
2.969 |
-16.255 |
0.000 |
z |
0.000 |
0.000 |
-16.760 |
|
Traceless |
| x | y | z |
x |
-2.214 |
2.969 |
0.000 |
y |
2.969 |
1.485 |
0.000 |
z |
0.000 |
0.000 |
0.729 |
|
Polar |
3z2-r2 | 1.458 |
x2-y2 | -2.466 |
xy | 2.969 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.959 |
0.202 |
0.000 |
y |
0.202 |
5.954 |
0.000 |
z |
0.000 |
0.000 |
2.891 |
<r2> (average value of r
2) Å
2
<r2> |
49.331 |
(<r2>)1/2 |
7.024 |