Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3017 |
2999 |
12.94 |
|
|
|
2 |
A' |
2905 |
2887 |
4.20 |
|
|
|
3 |
A' |
2501 |
2486 |
108.65 |
|
|
|
4 |
A' |
1397 |
1389 |
2.39 |
|
|
|
5 |
A' |
1254 |
1247 |
78.08 |
|
|
|
6 |
A' |
1182 |
1175 |
8.37 |
|
|
|
7 |
A' |
1038 |
1031 |
49.18 |
|
|
|
8 |
A' |
962 |
956 |
10.01 |
|
|
|
9 |
A' |
496 |
493 |
0.64 |
|
|
|
10 |
A" |
3076 |
3057 |
14.00 |
|
|
|
11 |
A" |
2576 |
2560 |
144.76 |
|
|
|
12 |
A" |
1342 |
1333 |
4.28 |
|
|
|
13 |
A" |
1014 |
1008 |
16.82 |
|
|
|
14 |
A" |
651 |
647 |
0.96 |
|
|
|
15 |
A" |
178 |
177 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11793.7 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 11721.7 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.760 |
|
|
|
2 |
B |
-1.172 |
|
|
|
3 |
H |
-0.244 |
|
|
|
4 |
H |
-0.316 |
|
|
|
5 |
H |
-0.316 |
|
|
|
6 |
H |
0.644 |
|
|
|
7 |
H |
0.644 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.118 |
-0.767 |
0.000 |
0.776 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.017 |
-0.196 |
0.000 |
y |
-0.196 |
-16.686 |
0.000 |
z |
0.000 |
0.000 |
-15.911 |
|
Traceless |
| x | y | z |
x |
2.281 |
-0.196 |
0.000 |
y |
-0.196 |
-1.721 |
0.000 |
z |
0.000 |
0.000 |
-0.560 |
|
Polar |
3z2-r2 | -1.120 |
x2-y2 | 2.669 |
xy | -0.196 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.979 |
-0.053 |
0.000 |
y |
-0.053 |
5.463 |
0.000 |
z |
0.000 |
0.000 |
4.663 |
<r2> (average value of r
2) Å
2
<r2> |
29.668 |
(<r2>)1/2 |
5.447 |