Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3674 |
3626 |
72.55 |
|
|
|
2 |
A' |
3413 |
3369 |
47.46 |
|
|
|
3 |
A' |
2160 |
2132 |
53.93 |
|
|
|
4 |
A' |
1731 |
1709 |
334.57 |
|
|
|
5 |
A' |
1317 |
1300 |
63.32 |
|
|
|
6 |
A' |
1123 |
1108 |
394.57 |
|
|
|
7 |
A' |
804 |
793 |
17.39 |
|
|
|
8 |
A' |
638 |
630 |
39.37 |
|
|
|
9 |
A' |
582 |
574 |
2.87 |
|
|
|
10 |
A' |
515 |
508 |
23.87 |
|
|
|
11 |
A' |
181 |
178 |
5.87 |
|
|
|
12 |
A" |
751 |
742 |
56.82 |
|
|
|
13 |
A" |
694 |
685 |
16.01 |
|
|
|
14 |
A" |
586 |
579 |
73.91 |
|
|
|
15 |
A" |
229 |
226 |
8.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9199.3 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 9079.7 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.557 |
|
|
|
2 |
C |
0.389 |
|
|
|
3 |
C |
-0.259 |
|
|
|
4 |
O |
-0.454 |
|
|
|
5 |
O |
-0.680 |
|
|
|
6 |
H |
0.206 |
|
|
|
7 |
H |
0.241 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.178 |
-1.150 |
0.000 |
1.646 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.518 |
6.399 |
0.000 |
y |
6.399 |
-19.893 |
0.000 |
z |
0.000 |
0.000 |
-28.296 |
|
Traceless |
| x | y | z |
x |
-6.423 |
6.399 |
0.000 |
y |
6.399 |
9.514 |
0.000 |
z |
0.000 |
0.000 |
-3.090 |
|
Polar |
3z2-r2 | -6.181 |
x2-y2 | -10.625 |
xy | 6.399 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.073 |
0.686 |
0.000 |
y |
0.686 |
9.700 |
0.000 |
z |
0.000 |
0.000 |
4.219 |
<r2> (average value of r
2) Å
2
<r2> |
106.317 |
(<r2>)1/2 |
10.311 |