Vibrational Frequencies calculated at BLYP/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' |
3108 |
3083 |
3.25 |
|
|
|
2 |
A' |
3008 |
2984 |
0.19 |
|
|
|
3 |
A' |
1830 |
1815 |
174.48 |
|
|
|
4 |
A' |
1448 |
1436 |
9.99 |
|
|
|
5 |
A' |
1377 |
1366 |
26.38 |
|
|
|
6 |
A' |
1133 |
1124 |
98.04 |
|
|
|
7 |
A' |
1055 |
1046 |
10.05 |
|
|
|
8 |
A' |
937 |
929 |
41.07 |
|
|
|
9 |
A' |
678 |
673 |
41.09 |
|
|
|
10 |
A' |
501 |
497 |
19.19 |
|
|
|
11 |
A' |
470 |
467 |
7.00 |
|
|
|
12 |
A' |
311 |
309 |
10.15 |
|
|
|
13 |
A" |
3067 |
3042 |
0.76 |
|
|
|
14 |
A" |
1453 |
1441 |
9.01 |
|
|
|
15 |
A" |
1020 |
1011 |
8.14 |
|
|
|
16 |
A" |
510 |
506 |
4.55 |
|
|
|
17 |
A" |
140 |
139 |
2.35 |
|
|
|
18 |
A" |
130 |
129 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11087.2 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 10997.4 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.483 |
|
|
|
2 |
C |
0.560 |
|
|
|
3 |
O |
-0.345 |
|
|
|
4 |
O |
-0.145 |
|
|
|
5 |
O |
-0.149 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.192 |
|
|
|
8 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.499 |
0.004 |
0.000 |
2.499 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.906 |
0.745 |
0.000 |
y |
0.745 |
-33.276 |
0.000 |
z |
0.000 |
0.000 |
-26.203 |
|
Traceless |
| x | y | z |
x |
2.834 |
0.745 |
0.000 |
y |
0.745 |
-6.722 |
0.000 |
z |
0.000 |
0.000 |
3.888 |
|
Polar |
3z2-r2 | 7.776 |
x2-y2 | 6.371 |
xy | 0.745 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.557 |
-0.265 |
0.000 |
y |
-0.265 |
6.728 |
0.000 |
z |
0.000 |
0.000 |
3.020 |
<r2> (average value of r
2) Å
2
<r2> |
106.313 |
(<r2>)1/2 |
10.311 |