Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
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' |
3095 |
2998 |
20.44 |
|
|
|
2 |
A' |
3030 |
2936 |
13.06 |
|
|
|
3 |
A' |
2880 |
2791 |
23.69 |
|
|
|
4 |
A' |
1495 |
1449 |
5.92 |
|
|
|
5 |
A' |
1408 |
1365 |
16.22 |
|
|
|
6 |
A' |
1390 |
1346 |
26.90 |
|
|
|
7 |
A' |
1329 |
1288 |
11.80 |
|
|
|
8 |
A' |
1097 |
1063 |
7.39 |
|
|
|
9 |
A' |
1067 |
1033 |
14.82 |
|
|
|
10 |
A' |
886 |
858 |
0.51 |
|
|
|
11 |
A' |
435 |
422 |
6.80 |
|
|
|
12 |
A" |
3105 |
3009 |
17.90 |
|
|
|
13 |
A" |
2879 |
2789 |
3.93 |
|
|
|
14 |
A" |
1486 |
1439 |
6.41 |
|
|
|
15 |
A" |
1238 |
1199 |
0.01 |
|
|
|
16 |
A" |
861 |
834 |
0.00 |
|
|
|
17 |
A" |
256 |
248 |
16.08 |
|
|
|
18 |
A" |
114 |
110 |
10.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14024.8 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 13588.6 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/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.884 |
|
|
|
2 |
C |
0.133 |
|
|
|
3 |
O |
-0.561 |
|
|
|
4 |
H |
0.282 |
|
|
|
5 |
H |
0.258 |
|
|
|
6 |
H |
0.258 |
|
|
|
7 |
H |
0.257 |
|
|
|
8 |
H |
0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.054 |
0.659 |
0.000 |
2.157 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.719 |
0.174 |
0.000 |
y |
0.174 |
-18.924 |
0.000 |
z |
0.000 |
0.000 |
-18.272 |
|
Traceless |
| x | y | z |
x |
-4.122 |
0.174 |
0.000 |
y |
0.174 |
1.572 |
0.000 |
z |
0.000 |
0.000 |
2.550 |
|
Polar |
3z2-r2 | 5.100 |
x2-y2 | -3.796 |
xy | 0.174 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.432 |
-0.035 |
0.000 |
y |
-0.035 |
4.854 |
0.000 |
z |
0.000 |
0.000 |
4.496 |
<r2> (average value of r
2) Å
2
<r2> |
51.257 |
(<r2>)1/2 |
7.159 |