Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
| 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 |
3195 |
3189 |
6.53 |
|
|
|
| 2 |
A1 |
3099 |
3093 |
1.18 |
|
|
|
| 3 |
A1 |
3082 |
3076 |
22.87 |
|
|
|
| 4 |
A1 |
1663 |
1660 |
2.44 |
|
|
|
| 5 |
A1 |
1385 |
1382 |
0.46 |
|
|
|
| 6 |
A1 |
1307 |
1304 |
4.45 |
|
|
|
| 7 |
A1 |
1151 |
1148 |
11.66 |
|
|
|
| 8 |
A1 |
827 |
826 |
3.92 |
|
|
|
| 9 |
A1 |
502 |
501 |
0.20 |
|
|
|
| 10 |
A1 |
224 |
224 |
0.00 |
|
|
|
| 11 |
A2 |
926 |
924 |
0.00 |
|
|
|
| 12 |
A2 |
836 |
834 |
0.00 |
|
|
|
| 13 |
A2 |
690 |
689 |
0.00 |
|
|
|
| 14 |
A2 |
132 |
132 |
0.00 |
|
|
|
| 15 |
B1 |
928 |
927 |
55.98 |
|
|
|
| 16 |
B1 |
839 |
837 |
94.50 |
|
|
|
| 17 |
B1 |
657 |
656 |
12.02 |
|
|
|
| 18 |
B1 |
92 |
92 |
1.10 |
|
|
|
| 19 |
B2 |
3196 |
3190 |
1.39 |
|
|
|
| 20 |
B2 |
3099 |
3093 |
0.13 |
|
|
|
| 21 |
B2 |
3076 |
3070 |
4.80 |
|
|
|
| 22 |
B2 |
1613 |
1610 |
431.73 |
|
|
|
| 23 |
B2 |
1372 |
1369 |
53.39 |
|
|
|
| 24 |
B2 |
1286 |
1284 |
12.20 |
|
|
|
| 25 |
B2 |
1147 |
1145 |
435.09 |
|
|
|
| 26 |
B2 |
994 |
992 |
16.21 |
|
|
|
| 27 |
B2 |
475 |
474 |
8.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18896.6 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 18860.7 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/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.447 |
|
|
|
| 2 |
C |
1.236 |
|
|
|
| 3 |
C |
1.236 |
|
|
|
| 4 |
C |
1.066 |
|
|
|
| 5 |
C |
1.066 |
|
|
|
| 6 |
H |
-0.844 |
|
|
|
| 7 |
H |
-0.844 |
|
|
|
| 8 |
H |
-0.522 |
|
|
|
| 9 |
H |
-0.712 |
|
|
|
| 10 |
H |
-0.522 |
|
|
|
| 11 |
H |
-0.712 |
|
|
|
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 |
-1.157 |
1.157 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.827 |
0.000 |
0.000 |
| y |
0.000 |
-29.013 |
0.000 |
| z |
0.000 |
0.000 |
-28.652 |
|
| Traceless |
| | x | y | z |
| x |
-5.995 |
0.000 |
0.000 |
| y |
0.000 |
2.727 |
0.000 |
| z |
0.000 |
0.000 |
3.269 |
|
| Polar |
| 3z2-r2 | 6.537 |
| x2-y2 | -5.815 |
| 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 |
6.420 |
0.000 |
0.000 |
| y |
0.000 |
15.161 |
0.000 |
| z |
0.000 |
0.000 |
7.973 |
<r2> (average value of r
2) Å
2
| <r2> |
151.870 |
| (<r2>)1/2 |
12.324 |