Vibrational Frequencies calculated at mPW1PW91/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3288 |
3129 |
10.67 |
|
|
|
2 |
A1 |
3240 |
3083 |
12.85 |
|
|
|
3 |
A1 |
3225 |
3069 |
11.35 |
|
|
|
4 |
A1 |
1741 |
1657 |
3.02 |
|
|
|
5 |
A1 |
1613 |
1535 |
0.80 |
|
|
|
6 |
A1 |
1537 |
1463 |
2.43 |
|
|
|
7 |
A1 |
1463 |
1392 |
10.97 |
|
|
|
8 |
A1 |
1198 |
1140 |
0.01 |
|
|
|
9 |
A1 |
1127 |
1072 |
0.09 |
|
|
|
10 |
A1 |
1082 |
1030 |
0.66 |
|
|
|
11 |
A1 |
1000 |
951 |
4.22 |
|
|
|
12 |
A1 |
833 |
792 |
0.43 |
|
|
|
13 |
A1 |
552 |
525 |
0.15 |
|
|
|
14 |
A2 |
974 |
927 |
0.00 |
|
|
|
15 |
A2 |
925 |
880 |
0.00 |
|
|
|
16 |
A2 |
885 |
842 |
0.00 |
|
|
|
17 |
A2 |
782 |
744 |
0.00 |
|
|
|
18 |
A2 |
585 |
557 |
0.00 |
|
|
|
19 |
A2 |
297 |
283 |
0.00 |
|
|
|
20 |
B1 |
920 |
875 |
8.05 |
|
|
|
21 |
B1 |
758 |
721 |
102.86 |
|
|
|
22 |
B1 |
731 |
696 |
0.19 |
|
|
|
23 |
B1 |
364 |
346 |
1.84 |
|
|
|
24 |
B1 |
238 |
226 |
9.89 |
|
|
|
25 |
B2 |
3257 |
3099 |
1.24 |
|
|
|
26 |
B2 |
3234 |
3077 |
27.77 |
|
|
|
27 |
B2 |
3212 |
3057 |
0.07 |
|
|
|
28 |
B2 |
1691 |
1609 |
0.50 |
|
|
|
29 |
B2 |
1478 |
1407 |
3.85 |
|
|
|
30 |
B2 |
1318 |
1254 |
5.25 |
|
|
|
31 |
B2 |
1267 |
1206 |
11.44 |
|
|
|
32 |
B2 |
1111 |
1058 |
2.04 |
|
|
|
33 |
B2 |
1060 |
1008 |
1.04 |
|
|
|
34 |
B2 |
881 |
838 |
0.59 |
|
|
|
35 |
B2 |
656 |
625 |
0.76 |
|
|
|
36 |
B2 |
427 |
407 |
4.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24475.8 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 23288.7 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.207 |
|
|
|
2 |
C |
-0.134 |
|
|
|
3 |
C |
-0.134 |
|
|
|
4 |
C |
-0.207 |
|
|
|
5 |
C |
-0.131 |
|
|
|
6 |
C |
-0.131 |
|
|
|
7 |
C |
0.078 |
|
|
|
8 |
C |
0.078 |
|
|
|
9 |
H |
0.129 |
|
|
|
10 |
H |
0.124 |
|
|
|
11 |
H |
0.124 |
|
|
|
12 |
H |
0.129 |
|
|
|
13 |
H |
0.141 |
|
|
|
14 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.707 |
0.707 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.601 |
0.000 |
0.000 |
y |
0.000 |
-39.998 |
0.000 |
z |
0.000 |
0.000 |
-39.212 |
|
Traceless |
| x | y | z |
x |
-9.996 |
0.000 |
0.000 |
y |
0.000 |
4.409 |
0.000 |
z |
0.000 |
0.000 |
5.587 |
|
Polar |
3z2-r2 | 11.175 |
x2-y2 | -9.603 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.111 |
0.000 |
0.000 |
y |
0.000 |
12.934 |
0.000 |
z |
0.000 |
0.000 |
15.631 |
<r2> (average value of r
2) Å
2
<r2> |
219.282 |
(<r2>)1/2 |
14.808 |