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 |
3224 |
3084 |
15.96 |
|
|
|
2 |
A1 |
3205 |
3066 |
7.62 |
|
|
|
3 |
A1 |
3191 |
3053 |
8.73 |
|
|
|
4 |
A1 |
3182 |
3044 |
5.59 |
|
|
|
5 |
A1 |
1627 |
1557 |
1.08 |
|
|
|
6 |
A1 |
1524 |
1458 |
6.65 |
|
|
|
7 |
A1 |
1511 |
1445 |
0.10 |
|
|
|
8 |
A1 |
1300 |
1244 |
3.11 |
|
|
|
9 |
A1 |
1197 |
1145 |
0.02 |
|
|
|
10 |
A1 |
1050 |
1005 |
1.64 |
|
|
|
11 |
A1 |
997 |
954 |
0.29 |
|
|
|
12 |
A1 |
837 |
801 |
0.29 |
|
|
|
13 |
A1 |
530 |
507 |
0.36 |
|
|
|
14 |
A2 |
962 |
920 |
0.00 |
|
|
|
15 |
A2 |
834 |
798 |
0.00 |
|
|
|
16 |
A2 |
496 |
474 |
0.00 |
|
|
|
17 |
A2 |
389 |
372 |
0.00 |
|
|
|
18 |
B1 |
985 |
942 |
0.04 |
|
|
|
19 |
B1 |
896 |
858 |
6.51 |
|
|
|
20 |
B1 |
772 |
738 |
62.87 |
|
|
|
21 |
B1 |
701 |
671 |
0.73 |
|
|
|
22 |
B1 |
683 |
653 |
46.33 |
|
|
|
23 |
B1 |
478 |
457 |
11.30 |
|
|
|
24 |
B1 |
202 |
193 |
1.09 |
|
|
|
25 |
B2 |
3278 |
3136 |
9.57 |
|
|
|
26 |
B2 |
3211 |
3072 |
42.65 |
|
|
|
27 |
B2 |
3193 |
3055 |
0.78 |
|
|
|
28 |
B2 |
1606 |
1537 |
0.73 |
|
|
|
29 |
B2 |
1492 |
1427 |
6.12 |
|
|
|
30 |
B2 |
1374 |
1315 |
0.19 |
|
|
|
31 |
B2 |
1353 |
1294 |
1.31 |
|
|
|
32 |
B2 |
1186 |
1134 |
0.03 |
|
|
|
33 |
B2 |
1127 |
1079 |
2.76 |
|
|
|
34 |
B2 |
980 |
938 |
1.37 |
|
|
|
35 |
B2 |
625 |
598 |
0.00 |
|
|
|
36 |
B2 |
353 |
338 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25274.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 24180.1 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 |
0.194 |
|
|
|
2 |
C |
-0.208 |
|
|
|
3 |
C |
-0.160 |
|
|
|
4 |
C |
-0.167 |
|
|
|
5 |
C |
-0.160 |
|
|
|
6 |
C |
-0.208 |
|
|
|
7 |
C |
-0.441 |
|
|
|
8 |
H |
0.160 |
|
|
|
9 |
H |
0.163 |
|
|
|
10 |
H |
0.163 |
|
|
|
11 |
H |
0.163 |
|
|
|
12 |
H |
0.160 |
|
|
|
13 |
H |
0.171 |
|
|
|
14 |
H |
0.171 |
|
|
|
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 |
-0.093 |
0.093 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.229 |
0.000 |
0.000 |
y |
0.000 |
-36.187 |
0.000 |
z |
0.000 |
0.000 |
-36.437 |
|
Traceless |
| x | y | z |
x |
-8.917 |
0.000 |
0.000 |
y |
0.000 |
4.646 |
0.000 |
z |
0.000 |
0.000 |
4.272 |
|
Polar |
3z2-r2 | 8.544 |
x2-y2 | -9.042 |
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 |
3.633 |
0.000 |
0.000 |
y |
0.000 |
11.407 |
0.000 |
z |
0.000 |
0.000 |
15.776 |
<r2> (average value of r
2) Å
2
<r2> |
189.984 |
(<r2>)1/2 |
13.783 |