Vibrational Frequencies calculated at B97D3/6-31G(2df,p)
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' |
3081 |
3081 |
22.75 |
|
|
|
2 |
A' |
3003 |
3003 |
20.59 |
|
|
|
3 |
A' |
2954 |
2954 |
27.14 |
|
|
|
4 |
A' |
2772 |
2772 |
171.05 |
|
|
|
5 |
A' |
1778 |
1778 |
133.92 |
|
|
|
6 |
A' |
1471 |
1471 |
5.97 |
|
|
|
7 |
A' |
1417 |
1417 |
12.71 |
|
|
|
8 |
A' |
1393 |
1393 |
11.07 |
|
|
|
9 |
A' |
1378 |
1378 |
1.48 |
|
|
|
10 |
A' |
1325 |
1325 |
9.30 |
|
|
|
11 |
A' |
1087 |
1087 |
13.87 |
|
|
|
12 |
A' |
980 |
980 |
0.90 |
|
|
|
13 |
A' |
830 |
830 |
23.42 |
|
|
|
14 |
A' |
656 |
656 |
4.30 |
|
|
|
15 |
A' |
252 |
252 |
7.63 |
|
|
|
16 |
A" |
3083 |
3083 |
22.49 |
|
|
|
17 |
A" |
2982 |
2982 |
11.70 |
|
|
|
18 |
A" |
1466 |
1466 |
4.84 |
|
|
|
19 |
A" |
1251 |
1251 |
0.12 |
|
|
|
20 |
A" |
1118 |
1118 |
0.08 |
|
|
|
21 |
A" |
880 |
880 |
2.53 |
|
|
|
22 |
A" |
648 |
648 |
2.72 |
|
|
|
23 |
A" |
221 |
221 |
0.27 |
|
|
|
24 |
A" |
123 |
123 |
1.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18073.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18073.1 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 B97D3/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.376 |
|
|
|
2 |
C |
-0.273 |
|
|
|
3 |
C |
0.165 |
|
|
|
4 |
O |
-0.237 |
|
|
|
5 |
H |
0.118 |
|
|
|
6 |
H |
0.137 |
|
|
|
7 |
H |
0.137 |
|
|
|
8 |
H |
0.130 |
|
|
|
9 |
H |
0.130 |
|
|
|
10 |
H |
0.070 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.038 |
2.422 |
0.000 |
2.422 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.997 |
-1.512 |
0.000 |
y |
-1.512 |
-27.635 |
0.000 |
z |
0.000 |
0.000 |
-23.805 |
|
Traceless |
| x | y | z |
x |
1.723 |
-1.512 |
0.000 |
y |
-1.512 |
-3.734 |
0.000 |
z |
0.000 |
0.000 |
2.011 |
|
Polar |
3z2-r2 | 4.022 |
x2-y2 | 3.638 |
xy | -1.512 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.043 |
0.108 |
0.000 |
y |
0.108 |
5.964 |
0.000 |
z |
0.000 |
0.000 |
4.285 |
<r2> (average value of r
2) Å
2
<r2> |
85.192 |
(<r2>)1/2 |
9.230 |