Vibrational Frequencies calculated at BLYP/6-311G**
| 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 |
3042 |
3031 |
63.92 |
|
|
|
| 2 |
A |
3035 |
3024 |
31.83 |
|
|
|
| 3 |
A |
3021 |
3009 |
6.67 |
|
|
|
| 4 |
A |
3017 |
3006 |
15.64 |
|
|
|
| 5 |
A |
2936 |
2925 |
9.23 |
|
|
|
| 6 |
A |
2934 |
2922 |
93.43 |
|
|
|
| 7 |
A |
2926 |
2915 |
29.18 |
|
|
|
| 8 |
A |
1672 |
1666 |
1.08 |
|
|
|
| 9 |
A |
1465 |
1459 |
11.58 |
|
|
|
| 10 |
A |
1463 |
1457 |
1.41 |
|
|
|
| 11 |
A |
1449 |
1443 |
1.66 |
|
|
|
| 12 |
A |
1386 |
1380 |
0.82 |
|
|
|
| 13 |
A |
1377 |
1372 |
1.49 |
|
|
|
| 14 |
A |
1369 |
1364 |
5.13 |
|
|
|
| 15 |
A |
1339 |
1333 |
3.55 |
|
|
|
| 16 |
A |
1191 |
1187 |
5.33 |
|
|
|
| 17 |
A |
1094 |
1090 |
11.63 |
|
|
|
| 18 |
A |
1037 |
1033 |
4.73 |
|
|
|
| 19 |
A |
940 |
936 |
1.41 |
|
|
|
| 20 |
A |
929 |
926 |
2.91 |
|
|
|
| 21 |
A |
745 |
742 |
1.42 |
|
|
|
| 22 |
A |
513 |
511 |
1.82 |
|
|
|
| 23 |
A |
375 |
373 |
0.38 |
|
|
|
| 24 |
A |
290 |
289 |
0.24 |
|
|
|
| 25 |
A |
2965 |
2953 |
56.24 |
|
|
|
| 26 |
A |
2964 |
2952 |
21.86 |
|
|
|
| 27 |
A |
2960 |
2949 |
19.31 |
|
|
|
| 28 |
A |
1457 |
1451 |
17.43 |
|
|
|
| 29 |
A |
1450 |
1444 |
2.34 |
|
|
|
| 30 |
A |
1438 |
1433 |
0.85 |
|
|
|
| 31 |
A |
1071 |
1067 |
0.04 |
|
|
|
| 32 |
A |
1030 |
1026 |
0.67 |
|
|
|
| 33 |
A |
990 |
986 |
2.33 |
|
|
|
| 34 |
A |
804 |
801 |
12.19 |
|
|
|
| 35 |
A |
440 |
438 |
3.06 |
|
|
|
| 36 |
A |
255 |
254 |
1.73 |
|
|
|
| 37 |
A |
180 |
179 |
1.15 |
|
|
|
| 38 |
A |
144 |
143 |
0.05 |
|
|
|
| 39 |
A |
120 |
120 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28904.4 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 28791.7 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 BLYP/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.253 |
|
|
|
| 2 |
H |
0.097 |
|
|
|
| 3 |
H |
0.105 |
|
|
|
| 4 |
H |
0.105 |
|
|
|
| 5 |
C |
-0.270 |
|
|
|
| 6 |
H |
0.108 |
|
|
|
| 7 |
H |
0.108 |
|
|
|
| 8 |
H |
0.096 |
|
|
|
| 9 |
C |
-0.108 |
|
|
|
| 10 |
H |
0.073 |
|
|
|
| 11 |
C |
-0.113 |
|
|
|
| 12 |
C |
-0.253 |
|
|
|
| 13 |
H |
0.096 |
|
|
|
| 14 |
H |
0.103 |
|
|
|
| 15 |
H |
0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.182 |
0.036 |
0.000 |
0.185 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.133 |
-0.327 |
0.000 |
| y |
-0.327 |
-32.865 |
0.000 |
| z |
0.000 |
0.000 |
-34.941 |
|
| Traceless |
| | x | y | z |
| x |
0.770 |
-0.327 |
0.000 |
| y |
-0.327 |
1.172 |
0.000 |
| z |
0.000 |
0.000 |
-1.942 |
|
| Polar |
| 3z2-r2 | -3.885 |
| x2-y2 | -0.268 |
| xy | -0.327 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
9.233 |
-1.042 |
0.000 |
| y |
-1.042 |
11.670 |
0.000 |
| z |
0.000 |
0.000 |
6.550 |
<r2> (average value of r
2) Å
2
| <r2> |
153.502 |
| (<r2>)1/2 |
12.390 |