Vibrational Frequencies calculated at SVWN/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' |
3032 |
3009 |
7.18 |
|
|
|
2 |
A' |
2899 |
2877 |
6.93 |
|
|
|
3 |
A' |
2504 |
2485 |
94.20 |
|
|
|
4 |
A' |
1374 |
1363 |
5.83 |
|
|
|
5 |
A' |
1241 |
1232 |
90.50 |
|
|
|
6 |
A' |
1156 |
1147 |
1.29 |
|
|
|
7 |
A' |
1022 |
1014 |
42.75 |
|
|
|
8 |
A' |
978 |
970 |
10.66 |
|
|
|
9 |
A' |
448 |
445 |
1.35 |
|
|
|
10 |
A" |
3098 |
3074 |
5.29 |
|
|
|
11 |
A" |
2584 |
2565 |
122.33 |
|
|
|
12 |
A" |
1305 |
1295 |
6.04 |
|
|
|
13 |
A" |
1002 |
995 |
16.96 |
|
|
|
14 |
A" |
642 |
637 |
0.58 |
|
|
|
15 |
A" |
221 |
219 |
2.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11752.6 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 11663.3 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 SVWN/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.832 |
|
|
|
2 |
B |
-1.219 |
|
|
|
3 |
H |
-0.238 |
|
|
|
4 |
H |
-0.309 |
|
|
|
5 |
H |
-0.309 |
|
|
|
6 |
H |
0.622 |
|
|
|
7 |
H |
0.622 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.166 |
-0.861 |
0.000 |
0.877 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.124 |
-0.212 |
0.000 |
y |
-0.212 |
-16.630 |
0.000 |
z |
0.000 |
0.000 |
-15.848 |
|
Traceless |
| x | y | z |
x |
2.115 |
-0.212 |
0.000 |
y |
-0.212 |
-1.644 |
0.000 |
z |
0.000 |
0.000 |
-0.472 |
|
Polar |
3z2-r2 | -0.943 |
x2-y2 | 2.506 |
xy | -0.212 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.038 |
-0.060 |
0.000 |
y |
-0.060 |
5.528 |
0.000 |
z |
0.000 |
0.000 |
4.724 |
<r2> (average value of r
2) Å
2
<r2> |
29.335 |
(<r2>)1/2 |
5.416 |