Vibrational Frequencies calculated at B2PLYP/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 |
A' |
3090 |
2969 |
12.83 |
|
|
|
2 |
A' |
2986 |
2870 |
4.41 |
|
|
|
3 |
A' |
2597 |
2495 |
111.60 |
|
|
|
4 |
A' |
1491 |
1433 |
2.14 |
|
|
|
5 |
A' |
1338 |
1286 |
67.54 |
|
|
|
6 |
A' |
1268 |
1219 |
21.55 |
|
|
|
7 |
A' |
1098 |
1055 |
61.84 |
|
|
|
8 |
A' |
976 |
938 |
12.83 |
|
|
|
9 |
A' |
565 |
543 |
0.67 |
|
|
|
10 |
A" |
3140 |
3017 |
16.14 |
|
|
|
11 |
A" |
2665 |
2561 |
156.65 |
|
|
|
12 |
A" |
1444 |
1388 |
4.08 |
|
|
|
13 |
A" |
1074 |
1032 |
18.14 |
|
|
|
14 |
A" |
690 |
663 |
1.36 |
|
|
|
15 |
A" |
162 |
156 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12291.6 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 11812.2 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 B2PLYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.791 |
|
|
|
2 |
B |
-0.036 |
|
|
|
3 |
H |
0.277 |
|
|
|
4 |
H |
0.277 |
|
|
|
5 |
H |
0.277 |
|
|
|
6 |
H |
-0.002 |
|
|
|
7 |
H |
-0.002 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.079 |
-0.612 |
0.000 |
0.617 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.811 |
-0.177 |
0.000 |
y |
-0.177 |
-16.637 |
0.000 |
z |
0.000 |
0.000 |
-15.827 |
|
Traceless |
| x | y | z |
x |
2.421 |
-0.177 |
0.000 |
y |
-0.177 |
-1.818 |
0.000 |
z |
0.000 |
0.000 |
-0.603 |
|
Polar |
3z2-r2 | -1.206 |
x2-y2 | 2.826 |
xy | -0.177 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.765 |
-0.039 |
-0.000 |
y |
-0.039 |
4.989 |
0.000 |
z |
-0.000 |
0.000 |
4.341 |
<r2> (average value of r
2) Å
2
<r2> |
29.311 |
(<r2>)1/2 |
5.414 |