Vibrational Frequencies calculated at B3PW91/6-311G**
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' |
3813 |
3673 |
113.70 |
|
|
|
2 |
A' |
3501 |
3372 |
95.42 |
|
|
|
3 |
A' |
2298 |
2213 |
142.75 |
|
|
|
4 |
A' |
1253 |
1207 |
93.15 |
|
|
|
5 |
A' |
1102 |
1061 |
97.16 |
|
|
|
6 |
A' |
655 |
631 |
50.09 |
|
|
|
7 |
A' |
409 |
394 |
12.62 |
|
|
|
8 |
A" |
553 |
532 |
60.76 |
|
|
|
9 |
A" |
456 |
439 |
8.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7019.9 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 6760.9 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.068 |
|
|
|
2 |
C |
-0.116 |
|
|
|
3 |
O |
-0.350 |
|
|
|
4 |
H |
0.120 |
|
|
|
5 |
H |
0.278 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.558 |
-0.945 |
0.000 |
1.822 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.258 |
-2.428 |
0.000 |
y |
-2.428 |
-11.789 |
0.000 |
z |
0.000 |
0.000 |
-18.520 |
|
Traceless |
| x | y | z |
x |
-2.104 |
-2.428 |
0.000 |
y |
-2.428 |
6.100 |
0.000 |
z |
0.000 |
0.000 |
-3.997 |
|
Polar |
3z2-r2 | -7.993 |
x2-y2 | -5.469 |
xy | -2.428 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.027 |
0.186 |
0.000 |
y |
0.186 |
5.535 |
0.000 |
z |
0.000 |
0.000 |
1.817 |
<r2> (average value of r
2) Å
2
<r2> |
40.425 |
(<r2>)1/2 |
6.358 |