Vibrational Frequencies calculated at B3PW91/3-21G
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' |
3522 |
3386 |
47.01 |
|
|
|
2 |
A' |
3495 |
3359 |
48.32 |
|
|
|
3 |
A' |
2253 |
2165 |
63.72 |
|
|
|
4 |
A' |
1760 |
1691 |
216.57 |
|
|
|
5 |
A' |
1385 |
1331 |
59.81 |
|
|
|
6 |
A' |
1116 |
1072 |
380.88 |
|
|
|
7 |
A' |
814 |
782 |
21.63 |
|
|
|
8 |
A' |
754 |
725 |
44.64 |
|
|
|
9 |
A' |
608 |
585 |
10.77 |
|
|
|
10 |
A' |
516 |
496 |
28.58 |
|
|
|
11 |
A' |
187 |
180 |
5.91 |
|
|
|
12 |
A" |
839 |
806 |
2.71 |
|
|
|
13 |
A" |
786 |
756 |
86.80 |
|
|
|
14 |
A" |
620 |
596 |
129.26 |
|
|
|
15 |
A" |
284 |
273 |
15.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9468.7 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9101.3 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.494 |
|
|
|
2 |
C |
0.112 |
|
|
|
3 |
C |
-0.315 |
|
|
|
4 |
O |
-0.544 |
|
|
|
5 |
O |
-0.442 |
|
|
|
6 |
H |
0.304 |
|
|
|
7 |
H |
0.390 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.998 |
-0.922 |
0.000 |
1.358 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.766 |
7.088 |
0.000 |
y |
7.088 |
-18.819 |
0.000 |
z |
0.000 |
0.000 |
-27.772 |
|
Traceless |
| x | y | z |
x |
-6.470 |
7.088 |
0.000 |
y |
7.088 |
9.949 |
0.000 |
z |
0.000 |
0.000 |
-3.479 |
|
Polar |
3z2-r2 | -6.958 |
x2-y2 | -10.947 |
xy | 7.088 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.594 |
0.969 |
0.000 |
y |
0.969 |
7.538 |
0.000 |
z |
0.000 |
0.000 |
1.501 |
<r2> (average value of r
2) Å
2
<r2> |
106.376 |
(<r2>)1/2 |
10.314 |