Vibrational Frequencies calculated at BLYP/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' |
3559 |
3550 |
38.43 |
|
|
|
2 |
A' |
3386 |
3377 |
38.49 |
|
|
|
3 |
A' |
2147 |
2142 |
54.22 |
|
|
|
4 |
A' |
1712 |
1708 |
297.75 |
|
|
|
5 |
A' |
1319 |
1316 |
29.50 |
|
|
|
6 |
A' |
1116 |
1113 |
414.19 |
|
|
|
7 |
A' |
793 |
791 |
17.51 |
|
|
|
8 |
A' |
601 |
600 |
41.96 |
|
|
|
9 |
A' |
575 |
574 |
2.18 |
|
|
|
10 |
A' |
510 |
509 |
26.94 |
|
|
|
11 |
A' |
187 |
187 |
4.81 |
|
|
|
12 |
A" |
746 |
744 |
70.66 |
|
|
|
13 |
A" |
644 |
642 |
2.63 |
|
|
|
14 |
A" |
595 |
594 |
101.56 |
|
|
|
15 |
A" |
229 |
228 |
6.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9059.2 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9036.6 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 BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.204 |
|
|
|
2 |
C |
0.064 |
|
|
|
3 |
C |
-0.189 |
|
|
|
4 |
O |
-0.449 |
|
|
|
5 |
O |
-0.268 |
|
|
|
6 |
H |
0.249 |
|
|
|
7 |
H |
0.388 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.075 |
-0.959 |
0.000 |
1.441 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.311 |
6.461 |
0.000 |
y |
6.461 |
-19.443 |
0.000 |
z |
0.000 |
0.000 |
-28.137 |
|
Traceless |
| x | y | z |
x |
-6.521 |
6.461 |
0.000 |
y |
6.461 |
9.781 |
0.000 |
z |
0.000 |
0.000 |
-3.260 |
|
Polar |
3z2-r2 | -6.520 |
x2-y2 | -10.867 |
xy | 6.461 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.576 |
0.930 |
0.000 |
y |
0.930 |
8.773 |
0.000 |
z |
0.000 |
0.000 |
2.537 |
<r2> (average value of r
2) Å
2
<r2> |
107.076 |
(<r2>)1/2 |
10.348 |