Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3283 |
3125 |
6.00 |
|
|
|
2 |
A' |
3218 |
3063 |
4.17 |
|
|
|
3 |
A' |
3200 |
3046 |
6.26 |
|
|
|
4 |
A' |
3185 |
3032 |
5.73 |
|
|
|
5 |
A' |
3169 |
3016 |
5.66 |
|
|
|
6 |
A' |
2935 |
2794 |
92.06 |
|
|
|
7 |
A' |
1801 |
1714 |
437.34 |
|
|
|
8 |
A' |
1724 |
1641 |
68.42 |
|
|
|
9 |
A' |
1673 |
1592 |
31.40 |
|
|
|
10 |
A' |
1464 |
1393 |
4.74 |
|
|
|
11 |
A' |
1419 |
1351 |
0.13 |
|
|
|
12 |
A' |
1331 |
1266 |
2.13 |
|
|
|
13 |
A' |
1324 |
1260 |
2.18 |
|
|
|
14 |
A' |
1270 |
1209 |
3.59 |
|
|
|
15 |
A' |
1206 |
1148 |
33.76 |
|
|
|
16 |
A' |
1145 |
1090 |
110.06 |
|
|
|
17 |
A' |
971 |
924 |
6.63 |
|
|
|
18 |
A' |
604 |
575 |
16.56 |
|
|
|
19 |
A' |
434 |
413 |
0.56 |
|
|
|
20 |
A' |
383 |
365 |
4.72 |
|
|
|
21 |
A' |
149 |
142 |
6.63 |
|
|
|
22 |
A" |
1053 |
1003 |
54.13 |
|
|
|
23 |
A" |
1026 |
977 |
5.23 |
|
|
|
24 |
A" |
992 |
944 |
23.80 |
|
|
|
25 |
A" |
967 |
920 |
29.39 |
|
|
|
26 |
A" |
884 |
841 |
10.59 |
|
|
|
27 |
A" |
654 |
623 |
3.32 |
|
|
|
28 |
A" |
283 |
269 |
8.51 |
|
|
|
29 |
A" |
211 |
201 |
1.75 |
|
|
|
30 |
A" |
97 |
92 |
3.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21026.0 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 20012.6 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.010 |
|
|
|
2 |
O |
-0.389 |
|
|
|
3 |
C |
-0.055 |
|
|
|
4 |
C |
-0.108 |
|
|
|
5 |
C |
-0.058 |
|
|
|
6 |
C |
-0.356 |
|
|
|
7 |
H |
0.126 |
|
|
|
8 |
H |
0.179 |
|
|
|
9 |
H |
0.164 |
|
|
|
10 |
H |
0.168 |
|
|
|
11 |
H |
0.165 |
|
|
|
12 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.005 |
4.264 |
0.000 |
4.381 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.668 |
-3.396 |
0.000 |
y |
-3.396 |
-43.838 |
0.000 |
z |
0.000 |
0.000 |
-38.551 |
|
Traceless |
| x | y | z |
x |
8.527 |
-3.396 |
0.000 |
y |
-3.396 |
-8.229 |
0.000 |
z |
0.000 |
0.000 |
-0.297 |
|
Polar |
3z2-r2 | -0.595 |
x2-y2 | 11.171 |
xy | -3.396 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.858 |
3.033 |
0.000 |
y |
3.033 |
18.723 |
0.000 |
z |
0.000 |
0.000 |
5.373 |
<r2> (average value of r
2) Å
2
<r2> |
242.131 |
(<r2>)1/2 |
15.561 |