Vibrational Frequencies calculated at B1B95/6-31G
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 |
3504 |
71.43 |
|
|
|
2 |
A' |
3527 |
3364 |
47.07 |
|
|
|
3 |
A' |
2270 |
2165 |
91.67 |
|
|
|
4 |
A' |
1751 |
1670 |
290.20 |
|
|
|
5 |
A' |
1389 |
1324 |
112.58 |
|
|
|
6 |
A' |
1152 |
1099 |
366.33 |
|
|
|
7 |
A' |
840 |
801 |
15.00 |
|
|
|
8 |
A' |
767 |
732 |
54.50 |
|
|
|
9 |
A' |
633 |
604 |
9.86 |
|
|
|
10 |
A' |
525 |
501 |
35.93 |
|
|
|
11 |
A' |
206 |
197 |
5.57 |
|
|
|
12 |
A" |
816 |
778 |
2.10 |
|
|
|
13 |
A" |
779 |
743 |
98.87 |
|
|
|
14 |
A" |
639 |
609 |
151.96 |
|
|
|
15 |
A" |
292 |
279 |
10.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9629.8 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 9183.9 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.425 |
|
|
|
2 |
C |
0.184 |
|
|
|
3 |
C |
-0.394 |
|
|
|
4 |
O |
-0.548 |
|
|
|
5 |
O |
-0.373 |
|
|
|
6 |
H |
0.291 |
|
|
|
7 |
H |
0.415 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.078 |
-1.325 |
0.000 |
1.708 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.248 |
7.334 |
0.000 |
y |
7.334 |
-19.068 |
0.000 |
z |
0.000 |
0.000 |
-27.663 |
|
Traceless |
| x | y | z |
x |
-6.882 |
7.334 |
0.000 |
y |
7.334 |
9.888 |
0.000 |
z |
0.000 |
0.000 |
-3.005 |
|
Polar |
3z2-r2 | -6.011 |
x2-y2 | -11.180 |
xy | 7.334 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.940 |
0.716 |
0.000 |
y |
0.716 |
7.969 |
0.000 |
z |
0.000 |
0.000 |
1.815 |
<r2> (average value of r
2) Å
2
<r2> |
106.482 |
(<r2>)1/2 |
10.319 |