Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
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 |
3138 |
3041 |
6.42 |
66.31 |
0.53 |
0.69 |
2 |
A |
3076 |
2981 |
0.00 |
11.49 |
0.75 |
0.86 |
3 |
A |
3031 |
2937 |
7.29 |
319.90 |
0.00 |
0.01 |
4 |
A |
1784 |
1729 |
196.12 |
13.05 |
0.57 |
0.73 |
5 |
A |
1472 |
1426 |
30.31 |
11.63 |
0.61 |
0.75 |
6 |
A |
1466 |
1421 |
0.00 |
8.30 |
0.75 |
0.86 |
7 |
A |
1389 |
1346 |
19.13 |
1.57 |
0.60 |
0.75 |
8 |
A |
1086 |
1052 |
0.01 |
1.81 |
0.15 |
0.27 |
9 |
A |
886 |
858 |
0.00 |
0.18 |
0.75 |
0.86 |
10 |
A |
783 |
759 |
1.97 |
16.17 |
0.11 |
0.19 |
11 |
A |
381 |
369 |
1.73 |
0.64 |
0.62 |
0.77 |
12 |
A |
32 |
31 |
0.00 |
0.20 |
0.75 |
0.86 |
13 |
B |
3137 |
3040 |
11.91 |
52.49 |
0.75 |
0.86 |
14 |
B |
3084 |
2988 |
16.97 |
94.47 |
0.75 |
0.86 |
15 |
B |
3024 |
2930 |
0.91 |
2.32 |
0.75 |
0.86 |
16 |
B |
1489 |
1442 |
18.89 |
0.02 |
0.75 |
0.86 |
17 |
B |
1461 |
1416 |
0.55 |
1.05 |
0.75 |
0.86 |
18 |
B |
1389 |
1346 |
53.91 |
0.07 |
0.75 |
0.86 |
19 |
B |
1234 |
1196 |
72.54 |
5.30 |
0.75 |
0.86 |
20 |
B |
1121 |
1086 |
2.62 |
0.17 |
0.75 |
0.86 |
21 |
B |
887 |
859 |
9.51 |
1.63 |
0.75 |
0.86 |
22 |
B |
537 |
520 |
14.20 |
1.20 |
0.75 |
0.86 |
23 |
B |
491 |
475 |
0.58 |
0.32 |
0.75 |
0.86 |
24 |
B |
132 |
127 |
0.08 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18254.5 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 17686.8 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 B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.659 |
|
|
|
2 |
O |
-0.650 |
|
|
|
3 |
C |
-0.765 |
|
|
|
4 |
C |
-0.765 |
|
|
|
5 |
H |
0.276 |
|
|
|
6 |
H |
0.276 |
|
|
|
7 |
H |
0.242 |
|
|
|
8 |
H |
0.243 |
|
|
|
9 |
H |
0.242 |
|
|
|
10 |
H |
0.243 |
|
|
|
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 |
-3.070 |
3.070 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.409 |
0.000 |
0.000 |
y |
0.000 |
-23.860 |
0.000 |
z |
0.000 |
0.000 |
-29.312 |
|
Traceless |
| x | y | z |
x |
2.177 |
0.000 |
0.000 |
y |
0.000 |
3.000 |
0.000 |
z |
0.000 |
0.000 |
-5.177 |
|
Polar |
3z2-r2 | -10.354 |
x2-y2 | -0.549 |
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 |
5.088 |
0.000 |
0.000 |
y |
0.000 |
6.934 |
0.000 |
z |
0.000 |
0.000 |
6.979 |
<r2> (average value of r
2) Å
2
<r2> |
81.956 |
(<r2>)1/2 |
9.053 |