Vibrational Frequencies calculated at B3PW91/6-31G*
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 |
3222 |
3082 |
0.59 |
|
|
|
2 |
A1 |
3183 |
3045 |
9.17 |
|
|
|
3 |
A1 |
3011 |
2881 |
10.63 |
|
|
|
4 |
A1 |
1779 |
1702 |
278.62 |
|
|
|
5 |
A1 |
1723 |
1649 |
1.93 |
|
|
|
6 |
A1 |
1452 |
1389 |
17.89 |
|
|
|
7 |
A1 |
1427 |
1365 |
3.10 |
|
|
|
8 |
A1 |
1201 |
1149 |
5.95 |
|
|
|
9 |
A1 |
965 |
923 |
5.58 |
|
|
|
10 |
A1 |
898 |
859 |
9.70 |
|
|
|
11 |
A1 |
782 |
748 |
1.12 |
|
|
|
12 |
A1 |
505 |
483 |
2.96 |
|
|
|
13 |
A2 |
1210 |
1157 |
0.00 |
|
|
|
14 |
A2 |
1011 |
967 |
0.00 |
|
|
|
15 |
A2 |
750 |
717 |
0.00 |
|
|
|
16 |
A2 |
359 |
343 |
0.00 |
|
|
|
17 |
B1 |
3030 |
2898 |
7.27 |
|
|
|
18 |
B1 |
1028 |
984 |
0.07 |
|
|
|
19 |
B1 |
954 |
912 |
21.74 |
|
|
|
20 |
B1 |
858 |
821 |
40.05 |
|
|
|
21 |
B1 |
575 |
551 |
21.76 |
|
|
|
22 |
B1 |
314 |
300 |
3.62 |
|
|
|
23 |
B1 |
129 |
124 |
0.78 |
|
|
|
24 |
B2 |
3220 |
3081 |
18.17 |
|
|
|
25 |
B2 |
3183 |
3045 |
17.01 |
|
|
|
26 |
B2 |
1687 |
1614 |
3.06 |
|
|
|
27 |
B2 |
1436 |
1374 |
34.13 |
|
|
|
28 |
B2 |
1395 |
1334 |
2.07 |
|
|
|
29 |
B2 |
1285 |
1230 |
27.91 |
|
|
|
30 |
B2 |
1149 |
1099 |
9.32 |
|
|
|
31 |
B2 |
1007 |
964 |
6.45 |
|
|
|
32 |
B2 |
576 |
551 |
0.89 |
|
|
|
33 |
B2 |
452 |
432 |
14.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22877.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 21886.7 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.423 |
|
|
|
2 |
C |
-0.414 |
|
|
|
3 |
C |
-0.184 |
|
|
|
4 |
C |
-0.184 |
|
|
|
5 |
C |
-0.137 |
|
|
|
6 |
C |
-0.137 |
|
|
|
7 |
O |
-0.500 |
|
|
|
8 |
H |
0.181 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
H |
0.177 |
|
|
|
11 |
H |
0.177 |
|
|
|
12 |
H |
0.208 |
|
|
|
13 |
H |
0.208 |
|
|
|
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 |
-4.510 |
4.510 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.358 |
0.000 |
0.000 |
y |
0.000 |
-35.444 |
0.000 |
z |
0.000 |
0.000 |
-44.252 |
|
Traceless |
| x | y | z |
x |
-1.510 |
0.000 |
0.000 |
y |
0.000 |
7.361 |
0.000 |
z |
0.000 |
0.000 |
-5.851 |
|
Polar |
3z2-r2 | -11.703 |
x2-y2 | -5.914 |
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 |
4.319 |
0.000 |
0.000 |
y |
0.000 |
8.992 |
0.000 |
z |
0.000 |
0.000 |
13.499 |
<r2> (average value of r
2) Å
2
<r2> |
187.158 |
(<r2>)1/2 |
13.681 |