Vibrational Frequencies calculated at B2PLYP/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 |
A' |
3482 |
3482 |
53.53 |
|
|
|
2 |
A' |
3181 |
3181 |
6.59 |
|
|
|
3 |
A' |
3057 |
3057 |
1.03 |
|
|
|
4 |
A' |
2150 |
2150 |
52.05 |
|
|
|
5 |
A' |
1715 |
1715 |
181.99 |
|
|
|
6 |
A' |
1447 |
1447 |
17.51 |
|
|
|
7 |
A' |
1377 |
1377 |
37.97 |
|
|
|
8 |
A' |
1217 |
1217 |
138.15 |
|
|
|
9 |
A' |
982 |
982 |
25.51 |
|
|
|
10 |
A' |
748 |
748 |
16.21 |
|
|
|
11 |
A' |
624 |
624 |
48.21 |
|
|
|
12 |
A' |
583 |
583 |
4.98 |
|
|
|
13 |
A' |
432 |
432 |
2.60 |
|
|
|
14 |
A' |
161 |
161 |
4.81 |
|
|
|
15 |
A" |
3131 |
3131 |
4.06 |
|
|
|
16 |
A" |
1457 |
1457 |
8.99 |
|
|
|
17 |
A" |
1032 |
1032 |
4.74 |
|
|
|
18 |
A" |
656 |
656 |
37.71 |
|
|
|
19 |
A" |
582 |
582 |
1.03 |
|
|
|
20 |
A" |
202 |
202 |
1.22 |
|
|
|
21 |
A" |
125 |
125 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14169.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14169.9 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 B2PLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.572 |
|
|
|
2 |
C |
0.195 |
|
|
|
3 |
O |
-0.567 |
|
|
|
4 |
C |
-0.302 |
|
|
|
5 |
C |
1.028 |
|
|
|
6 |
H |
-0.211 |
|
|
|
7 |
H |
-0.055 |
|
|
|
8 |
H |
-0.055 |
|
|
|
9 |
H |
-0.606 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.113 |
-2.269 |
0.000 |
3.100 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.032 |
5.106 |
0.000 |
y |
5.106 |
-26.944 |
0.000 |
z |
0.000 |
0.000 |
-29.646 |
|
Traceless |
| x | y | z |
x |
-1.737 |
5.106 |
0.000 |
y |
5.106 |
2.896 |
0.000 |
z |
0.000 |
0.000 |
-1.159 |
|
Polar |
3z2-r2 | -2.317 |
x2-y2 | -3.088 |
xy | 5.106 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.331 |
0.788 |
0.000 |
y |
0.788 |
10.306 |
0.000 |
z |
0.000 |
0.000 |
5.297 |
<r2> (average value of r
2) Å
2
<r2> |
118.738 |
(<r2>)1/2 |
10.897 |