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 |
3327 |
3150 |
13.91 |
|
|
|
2 |
A1 |
3260 |
3086 |
12.41 |
|
|
|
3 |
A1 |
3241 |
3068 |
17.01 |
|
|
|
4 |
A1 |
1747 |
1653 |
1.79 |
|
|
|
5 |
A1 |
1594 |
1509 |
1.01 |
|
|
|
6 |
A1 |
1541 |
1459 |
1.43 |
|
|
|
7 |
A1 |
1476 |
1397 |
14.78 |
|
|
|
8 |
A1 |
1233 |
1168 |
0.00 |
|
|
|
9 |
A1 |
1127 |
1067 |
0.02 |
|
|
|
10 |
A1 |
1097 |
1038 |
1.04 |
|
|
|
11 |
A1 |
1008 |
955 |
3.43 |
|
|
|
12 |
A1 |
832 |
788 |
0.15 |
|
|
|
13 |
A1 |
562 |
532 |
0.05 |
|
|
|
14 |
A2 |
1014 |
960 |
0.00 |
|
|
|
15 |
A2 |
952 |
902 |
0.00 |
|
|
|
16 |
A2 |
914 |
866 |
0.00 |
|
|
|
17 |
A2 |
788 |
746 |
0.00 |
|
|
|
18 |
A2 |
595 |
564 |
0.00 |
|
|
|
19 |
A2 |
305 |
289 |
0.00 |
|
|
|
20 |
B1 |
958 |
907 |
10.90 |
|
|
|
21 |
B1 |
782 |
740 |
139.08 |
|
|
|
22 |
B1 |
747 |
708 |
3.23 |
|
|
|
23 |
B1 |
380 |
360 |
3.51 |
|
|
|
24 |
B1 |
240 |
227 |
12.65 |
|
|
|
25 |
B2 |
3292 |
3116 |
0.79 |
|
|
|
26 |
B2 |
3252 |
3079 |
31.93 |
|
|
|
27 |
B2 |
3225 |
3053 |
0.48 |
|
|
|
28 |
B2 |
1698 |
1607 |
0.36 |
|
|
|
29 |
B2 |
1498 |
1418 |
5.62 |
|
|
|
30 |
B2 |
1344 |
1272 |
2.10 |
|
|
|
31 |
B2 |
1285 |
1216 |
13.29 |
|
|
|
32 |
B2 |
1130 |
1070 |
1.83 |
|
|
|
33 |
B2 |
1083 |
1025 |
1.14 |
|
|
|
34 |
B2 |
889 |
842 |
0.34 |
|
|
|
35 |
B2 |
675 |
639 |
0.58 |
|
|
|
36 |
B2 |
426 |
403 |
4.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24758.9 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 23436.8 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 |
-0.190 |
|
|
|
2 |
C |
-0.178 |
|
|
|
3 |
C |
-0.178 |
|
|
|
4 |
C |
-0.190 |
|
|
|
5 |
C |
-0.101 |
|
|
|
6 |
C |
-0.101 |
|
|
|
7 |
C |
-0.063 |
|
|
|
8 |
C |
-0.063 |
|
|
|
9 |
H |
0.175 |
|
|
|
10 |
H |
0.162 |
|
|
|
11 |
H |
0.162 |
|
|
|
12 |
H |
0.175 |
|
|
|
13 |
H |
0.196 |
|
|
|
14 |
H |
0.196 |
|
|
|
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 |
0.570 |
0.570 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.258 |
0.000 |
0.000 |
y |
0.000 |
-40.210 |
0.000 |
z |
0.000 |
0.000 |
-39.366 |
|
Traceless |
| x | y | z |
x |
-10.470 |
0.000 |
0.000 |
y |
0.000 |
4.602 |
0.000 |
z |
0.000 |
0.000 |
5.868 |
|
Polar |
3z2-r2 | 11.736 |
x2-y2 | -10.048 |
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 |
3.688 |
0.000 |
0.000 |
y |
0.000 |
12.767 |
0.000 |
z |
0.000 |
0.000 |
15.220 |
<r2> (average value of r
2) Å
2
<r2> |
221.026 |
(<r2>)1/2 |
14.867 |