Vibrational Frequencies calculated at PBE1PBE/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 |
3881 |
3732 |
64.68 |
|
|
|
2 |
A |
3309 |
3182 |
8.98 |
|
|
|
3 |
A |
3158 |
3036 |
19.62 |
|
|
|
4 |
A |
1467 |
1410 |
10.76 |
|
|
|
5 |
A |
1359 |
1307 |
28.25 |
|
|
|
6 |
A |
1231 |
1184 |
112.65 |
|
|
|
7 |
A |
1049 |
1009 |
40.31 |
|
|
|
8 |
A |
528 |
508 |
119.71 |
|
|
|
9 |
A |
408 |
392 |
29.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8194.8 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7880.1 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.643 |
|
|
|
2 |
O |
-0.341 |
|
|
|
3 |
H |
-0.253 |
|
|
|
4 |
H |
-0.191 |
|
|
|
5 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.068 |
1.453 |
0.225 |
1.472 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.955 |
-2.144 |
0.616 |
y |
-2.144 |
-11.126 |
-0.021 |
z |
0.616 |
-0.021 |
-14.619 |
|
Traceless |
| x | y | z |
x |
0.918 |
-2.144 |
0.616 |
y |
-2.144 |
2.161 |
-0.021 |
z |
0.616 |
-0.021 |
-3.078 |
|
Polar |
3z2-r2 | -6.156 |
x2-y2 | -0.829 |
xy | -2.144 |
xz | 0.616 |
yz | -0.021 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.528 |
-0.069 |
-0.026 |
y |
-0.069 |
2.926 |
-0.010 |
z |
-0.026 |
-0.010 |
2.862 |
<r2> (average value of r
2) Å
2
<r2> |
20.739 |
(<r2>)1/2 |
4.554 |