Vibrational Frequencies calculated at PBEPBE/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' |
3596 |
3558 |
17.53 |
|
|
|
2 |
A' |
3111 |
3078 |
7.14 |
|
|
|
3 |
A' |
2995 |
2964 |
2.61 |
|
|
|
4 |
A' |
1786 |
1768 |
281.56 |
|
|
|
5 |
A' |
1442 |
1427 |
18.14 |
|
|
|
6 |
A' |
1369 |
1355 |
60.16 |
|
|
|
7 |
A' |
1311 |
1297 |
6.69 |
|
|
|
8 |
A' |
1180 |
1168 |
221.50 |
|
|
|
9 |
A' |
964 |
954 |
64.18 |
|
|
|
10 |
A' |
844 |
835 |
3.88 |
|
|
|
11 |
A' |
570 |
564 |
38.59 |
|
|
|
12 |
A' |
409 |
405 |
4.37 |
|
|
|
13 |
A" |
3059 |
3027 |
6.31 |
|
|
|
14 |
A" |
1443 |
1428 |
12.14 |
|
|
|
15 |
A" |
1034 |
1023 |
7.92 |
|
|
|
16 |
A" |
692 |
684 |
111.17 |
|
|
|
17 |
A" |
535 |
530 |
17.42 |
|
|
|
18 |
A" |
58 |
57 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13198.7 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 13061.4 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.705 |
|
|
|
2 |
C |
0.339 |
|
|
|
3 |
O |
-0.300 |
|
|
|
4 |
H |
0.248 |
|
|
|
5 |
H |
0.248 |
|
|
|
6 |
H |
0.248 |
|
|
|
7 |
O |
-0.459 |
|
|
|
8 |
H |
0.381 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.405 |
-1.430 |
0.000 |
1.487 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.072 |
-3.585 |
0.000 |
y |
-3.585 |
-27.134 |
0.000 |
z |
0.000 |
0.000 |
-23.145 |
|
Traceless |
| x | y | z |
x |
5.067 |
-3.585 |
0.000 |
y |
-3.585 |
-5.525 |
0.000 |
z |
0.000 |
0.000 |
0.458 |
|
Polar |
3z2-r2 | 0.917 |
x2-y2 | 7.061 |
xy | -3.585 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.990 |
-0.201 |
0.000 |
y |
-0.201 |
4.955 |
0.000 |
z |
0.000 |
0.000 |
3.039 |
<r2> (average value of r
2) Å
2
<r2> |
71.607 |
(<r2>)1/2 |
8.462 |