Vibrational Frequencies calculated at B3LYP/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' |
3058 |
2956 |
13.55 |
|
|
|
2 |
A' |
2959 |
2860 |
5.58 |
|
|
|
3 |
A' |
2573 |
2487 |
109.43 |
|
|
|
4 |
A' |
1478 |
1429 |
2.07 |
|
|
|
5 |
A' |
1330 |
1286 |
65.91 |
|
|
|
6 |
A' |
1256 |
1214 |
21.07 |
|
|
|
7 |
A' |
1091 |
1054 |
61.51 |
|
|
|
8 |
A' |
971 |
939 |
13.35 |
|
|
|
9 |
A' |
567 |
548 |
0.54 |
|
|
|
10 |
A" |
3105 |
3002 |
18.04 |
|
|
|
11 |
A" |
2638 |
2550 |
152.96 |
|
|
|
12 |
A" |
1431 |
1383 |
4.01 |
|
|
|
13 |
A" |
1067 |
1031 |
19.05 |
|
|
|
14 |
A" |
689 |
666 |
1.03 |
|
|
|
15 |
A" |
158 |
153 |
1.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12185.7 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 11778.7 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 B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.339 |
|
|
|
2 |
B |
-0.010 |
|
|
|
3 |
H |
0.096 |
|
|
|
4 |
H |
0.105 |
|
|
|
5 |
H |
0.105 |
|
|
|
6 |
H |
0.021 |
|
|
|
7 |
H |
0.021 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.093 |
-0.679 |
0.000 |
0.685 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.805 |
-0.192 |
0.000 |
y |
-0.192 |
-16.598 |
0.000 |
z |
0.000 |
0.000 |
-15.834 |
|
Traceless |
| x | y | z |
x |
2.411 |
-0.192 |
0.000 |
y |
-0.192 |
-1.778 |
0.000 |
z |
0.000 |
0.000 |
-0.633 |
|
Polar |
3z2-r2 | -1.265 |
x2-y2 | 2.793 |
xy | -0.192 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.465 |
-0.031 |
0.000 |
y |
-0.031 |
4.829 |
0.000 |
z |
0.000 |
0.000 |
4.201 |
<r2> (average value of r
2) Å
2
<r2> |
29.312 |
(<r2>)1/2 |
5.414 |