Vibrational Frequencies calculated at B3PW91/cc-pVTZ
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' |
3169 |
3048 |
5.62 |
|
|
|
2 |
A' |
3133 |
3013 |
22.25 |
|
|
|
3 |
A' |
3115 |
2995 |
0.60 |
|
|
|
4 |
A' |
3028 |
2911 |
9.93 |
|
|
|
5 |
A' |
2865 |
2755 |
105.30 |
|
|
|
6 |
A' |
1789 |
1720 |
306.04 |
|
|
|
7 |
A' |
1711 |
1645 |
59.68 |
|
|
|
8 |
A' |
1475 |
1419 |
21.27 |
|
|
|
9 |
A' |
1412 |
1358 |
2.58 |
|
|
|
10 |
A' |
1402 |
1348 |
5.49 |
|
|
|
11 |
A' |
1325 |
1275 |
3.80 |
|
|
|
12 |
A' |
1273 |
1224 |
0.69 |
|
|
|
13 |
A' |
1168 |
1123 |
60.99 |
|
|
|
14 |
A' |
1102 |
1059 |
17.95 |
|
|
|
15 |
A' |
941 |
904 |
29.72 |
|
|
|
16 |
A' |
544 |
523 |
8.11 |
|
|
|
17 |
A' |
459 |
441 |
2.60 |
|
|
|
18 |
A' |
206 |
198 |
6.48 |
|
|
|
19 |
A" |
3078 |
2960 |
8.43 |
|
|
|
20 |
A" |
1469 |
1413 |
9.04 |
|
|
|
21 |
A" |
1068 |
1027 |
1.74 |
|
|
|
22 |
A" |
1032 |
992 |
2.63 |
|
|
|
23 |
A" |
1009 |
970 |
36.72 |
|
|
|
24 |
A" |
798 |
768 |
0.00 |
|
|
|
25 |
A" |
301 |
289 |
7.80 |
|
|
|
26 |
A" |
201 |
193 |
0.37 |
|
|
|
27 |
A" |
129 |
124 |
1.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19600.0 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 18847.3 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.232 |
0.000 |
|
|
2 |
C |
-0.099 |
0.000 |
|
|
3 |
C |
-0.125 |
0.000 |
|
|
4 |
C |
0.152 |
0.000 |
|
|
5 |
O |
-0.272 |
0.000 |
|
|
6 |
H |
0.033 |
0.000 |
|
|
7 |
H |
0.123 |
0.000 |
|
|
8 |
H |
0.116 |
0.000 |
|
|
9 |
H |
0.099 |
0.000 |
|
|
10 |
H |
0.103 |
0.000 |
|
|
11 |
H |
0.103 |
0.000 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.568 |
-1.952 |
0.000 |
4.067 |
CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.624 |
3.391 |
0.000 |
y |
3.391 |
-29.676 |
0.000 |
z |
0.000 |
0.000 |
-30.883 |
|
Traceless |
| x | y | z |
x |
-4.344 |
3.391 |
0.000 |
y |
3.391 |
3.078 |
0.000 |
z |
0.000 |
0.000 |
1.266 |
|
Polar |
3z2-r2 | 2.533 |
x2-y2 | -4.948 |
xy | 3.391 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
159.943 |
(<r2>)1/2 |
12.647 |