Vibrational Frequencies calculated at mPW1PW91/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' |
3094 |
2967 |
11.96 |
|
|
|
2 |
A' |
2991 |
2869 |
4.09 |
|
|
|
3 |
A' |
2574 |
2469 |
108.72 |
|
|
|
4 |
A' |
1475 |
1415 |
2.45 |
|
|
|
5 |
A' |
1325 |
1271 |
70.65 |
|
|
|
6 |
A' |
1248 |
1197 |
16.11 |
|
|
|
7 |
A' |
1083 |
1039 |
60.60 |
|
|
|
8 |
A' |
981 |
941 |
12.59 |
|
|
|
9 |
A' |
554 |
532 |
0.63 |
|
|
|
10 |
A" |
3145 |
3017 |
14.01 |
|
|
|
11 |
A" |
2644 |
2536 |
148.17 |
|
|
|
12 |
A" |
1427 |
1369 |
4.26 |
|
|
|
13 |
A" |
1063 |
1019 |
19.34 |
|
|
|
14 |
A" |
683 |
655 |
0.71 |
|
|
|
15 |
A" |
165 |
158 |
1.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12226.0 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 11727.2 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 mPW1PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.287 |
|
|
|
2 |
B |
-0.022 |
|
|
|
3 |
H |
0.089 |
|
|
|
4 |
H |
0.096 |
|
|
|
5 |
H |
0.096 |
|
|
|
6 |
H |
0.014 |
|
|
|
7 |
H |
0.014 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.102 |
-0.704 |
0.000 |
0.712 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.658 |
-0.189 |
0.000 |
y |
-0.189 |
-16.358 |
0.000 |
z |
0.000 |
0.000 |
-15.591 |
|
Traceless |
| x | y | z |
x |
2.317 |
-0.189 |
0.000 |
y |
-0.189 |
-1.734 |
0.000 |
z |
0.000 |
0.000 |
-0.583 |
|
Polar |
3z2-r2 | -1.167 |
x2-y2 | 2.700 |
xy | -0.189 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.441 |
-0.029 |
0.000 |
y |
-0.029 |
4.790 |
0.000 |
z |
0.000 |
0.000 |
4.166 |
<r2> (average value of r
2) Å
2
<r2> |
29.137 |
(<r2>)1/2 |
5.398 |