Vibrational Frequencies calculated at LSDA/6-31G**
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' |
3633 |
3565 |
82.11 |
|
|
|
2 |
A' |
3408 |
3344 |
68.11 |
|
|
|
3 |
A' |
2204 |
2163 |
63.55 |
|
|
|
4 |
A' |
1803 |
1770 |
262.84 |
|
|
|
5 |
A' |
1370 |
1344 |
145.42 |
|
|
|
6 |
A' |
1156 |
1135 |
270.63 |
|
|
|
7 |
A' |
833 |
818 |
28.16 |
|
|
|
8 |
A' |
606 |
594 |
45.05 |
|
|
|
9 |
A' |
584 |
573 |
6.80 |
|
|
|
10 |
A' |
514 |
504 |
34.91 |
|
|
|
11 |
A' |
191 |
187 |
5.28 |
|
|
|
12 |
A" |
765 |
751 |
61.91 |
|
|
|
13 |
A" |
649 |
637 |
14.56 |
|
|
|
14 |
A" |
622 |
610 |
94.77 |
|
|
|
15 |
A" |
261 |
256 |
6.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9299.2 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9125.3 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.288 |
|
|
|
2 |
C |
0.386 |
|
|
|
3 |
C |
-0.440 |
|
|
|
4 |
O |
-0.423 |
|
|
|
5 |
O |
-0.374 |
|
|
|
6 |
H |
0.214 |
|
|
|
7 |
H |
0.348 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.218 |
-0.960 |
0.000 |
1.551 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.601 |
6.168 |
0.000 |
y |
6.168 |
-18.395 |
0.000 |
z |
0.000 |
0.000 |
-27.475 |
|
Traceless |
| x | y | z |
x |
-6.666 |
6.168 |
0.000 |
y |
6.168 |
10.143 |
0.000 |
z |
0.000 |
0.000 |
-3.478 |
|
Polar |
3z2-r2 | -6.955 |
x2-y2 | -11.206 |
xy | 6.168 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.130 |
0.815 |
0.000 |
y |
0.815 |
8.513 |
0.000 |
z |
0.000 |
0.000 |
2.212 |
<r2> (average value of r
2) Å
2
<r2> |
105.084 |
(<r2>)1/2 |
10.251 |