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' |
3057 |
3025 |
24.81 |
|
|
|
2 |
A' |
2990 |
2958 |
16.18 |
|
|
|
3 |
A' |
2983 |
2952 |
17.00 |
|
|
|
4 |
A' |
2946 |
2916 |
85.86 |
|
|
|
5 |
A' |
1760 |
1742 |
275.60 |
|
|
|
6 |
A' |
1483 |
1468 |
8.65 |
|
|
|
7 |
A' |
1465 |
1450 |
3.01 |
|
|
|
8 |
A' |
1385 |
1371 |
18.14 |
|
|
|
9 |
A' |
1355 |
1341 |
0.40 |
|
|
|
10 |
A' |
1349 |
1335 |
3.06 |
|
|
|
11 |
A' |
1154 |
1142 |
342.01 |
|
|
|
12 |
A' |
1106 |
1095 |
14.81 |
|
|
|
13 |
A' |
1009 |
998 |
24.33 |
|
|
|
14 |
A' |
831 |
822 |
11.09 |
|
|
|
15 |
A' |
770 |
762 |
1.06 |
|
|
|
16 |
A' |
370 |
366 |
5.85 |
|
|
|
17 |
A' |
219 |
217 |
6.14 |
|
|
|
18 |
A" |
3064 |
3032 |
39.28 |
|
|
|
19 |
A" |
3027 |
2995 |
8.96 |
|
|
|
20 |
A" |
1455 |
1440 |
8.87 |
|
|
|
21 |
A" |
1265 |
1252 |
0.90 |
|
|
|
22 |
A" |
1145 |
1134 |
4.35 |
|
|
|
23 |
A" |
979 |
969 |
0.05 |
|
|
|
24 |
A" |
788 |
779 |
1.24 |
|
|
|
25 |
A" |
351 |
348 |
18.69 |
|
|
|
26 |
A" |
229 |
226 |
1.57 |
|
|
|
27 |
A" |
50 |
50 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19291.7 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 19091.1 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 |
-0.657 |
|
|
|
2 |
C |
-0.268 |
|
|
|
3 |
O |
-0.238 |
|
|
|
4 |
C |
0.140 |
|
|
|
5 |
O |
-0.296 |
|
|
|
6 |
H |
0.223 |
|
|
|
7 |
H |
0.228 |
|
|
|
8 |
H |
0.228 |
|
|
|
9 |
H |
0.228 |
|
|
|
10 |
H |
0.228 |
|
|
|
11 |
H |
0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.959 |
0.447 |
0.000 |
2.009 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.038 |
4.583 |
0.000 |
y |
4.583 |
-29.602 |
0.000 |
z |
0.000 |
0.000 |
-29.519 |
|
Traceless |
| x | y | z |
x |
-3.477 |
4.583 |
0.000 |
y |
4.583 |
1.676 |
0.000 |
z |
0.000 |
0.000 |
1.801 |
|
Polar |
3z2-r2 | 3.603 |
x2-y2 | -3.435 |
xy | 4.583 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.683 |
0.294 |
0.000 |
y |
0.294 |
6.137 |
0.000 |
z |
0.000 |
0.000 |
4.631 |
<r2> (average value of r
2) Å
2
<r2> |
137.214 |
(<r2>)1/2 |
11.714 |