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' |
3254 |
3152 |
2.67 |
|
|
|
2 |
A' |
3142 |
3044 |
4.43 |
|
|
|
3 |
A' |
3137 |
3040 |
4.81 |
|
|
|
4 |
A' |
3030 |
2936 |
3.59 |
|
|
|
5 |
A' |
1582 |
1533 |
77.36 |
|
|
|
6 |
A' |
1476 |
1430 |
14.53 |
|
|
|
7 |
A' |
1459 |
1414 |
30.95 |
|
|
|
8 |
A' |
1396 |
1352 |
26.12 |
|
|
|
9 |
A' |
1270 |
1231 |
53.64 |
|
|
|
10 |
A' |
1069 |
1035 |
5.61 |
|
|
|
11 |
A' |
929 |
900 |
5.78 |
|
|
|
12 |
A' |
818 |
793 |
3.39 |
|
|
|
13 |
A' |
528 |
512 |
13.75 |
|
|
|
14 |
A' |
387 |
375 |
2.70 |
|
|
|
15 |
A" |
3084 |
2988 |
8.84 |
|
|
|
16 |
A" |
1480 |
1434 |
8.11 |
|
|
|
17 |
A" |
1029 |
997 |
5.12 |
|
|
|
18 |
A" |
765 |
741 |
27.56 |
|
|
|
19 |
A" |
508 |
492 |
0.91 |
|
|
|
20 |
A" |
356 |
345 |
0.10 |
|
|
|
21 |
A" |
43 |
42 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15371.1 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 14893.1 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 B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.572 |
|
|
|
2 |
O |
-0.615 |
|
|
|
3 |
C |
-0.791 |
|
|
|
4 |
C |
-0.697 |
|
|
|
5 |
H |
0.386 |
|
|
|
6 |
H |
0.414 |
|
|
|
7 |
H |
0.274 |
|
|
|
8 |
H |
0.228 |
|
|
|
9 |
H |
0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.447 |
-2.781 |
0.000 |
3.135 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.810 |
-1.785 |
0.000 |
y |
-1.785 |
-27.302 |
0.000 |
z |
0.000 |
0.000 |
-24.799 |
|
Traceless |
| x | y | z |
x |
3.240 |
-1.785 |
0.000 |
y |
-1.785 |
-3.497 |
0.000 |
z |
0.000 |
0.000 |
0.257 |
|
Polar |
3z2-r2 | 0.513 |
x2-y2 | 4.491 |
xy | -1.785 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.297 |
0.170 |
0.000 |
y |
0.170 |
6.937 |
0.000 |
z |
0.000 |
0.000 |
4.745 |
<r2> (average value of r
2) Å
2
<r2> |
76.707 |
(<r2>)1/2 |
8.758 |