Vibrational Frequencies calculated at B3PW91/6-31+G**
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' |
3251 |
3121 |
1.44 |
|
|
|
2 |
A' |
3195 |
3068 |
2.64 |
|
|
|
3 |
A' |
3025 |
2904 |
48.41 |
|
|
|
4 |
A' |
2969 |
2850 |
355.66 |
|
|
|
5 |
A' |
1712 |
1643 |
228.91 |
|
|
|
6 |
A' |
1646 |
1580 |
305.80 |
|
|
|
7 |
A' |
1490 |
1431 |
48.31 |
|
|
|
8 |
A' |
1407 |
1351 |
26.85 |
|
|
|
9 |
A' |
1391 |
1336 |
81.94 |
|
|
|
10 |
A' |
1299 |
1247 |
149.94 |
|
|
|
11 |
A' |
1121 |
1076 |
6.26 |
|
|
|
12 |
A' |
1025 |
985 |
34.84 |
|
|
|
13 |
A' |
890 |
855 |
8.11 |
|
|
|
14 |
A' |
526 |
505 |
17.68 |
|
|
|
15 |
A' |
271 |
260 |
10.60 |
|
|
|
16 |
A" |
1060 |
1018 |
64.51 |
|
|
|
17 |
A" |
1034 |
993 |
8.54 |
|
|
|
18 |
A" |
960 |
921 |
35.59 |
|
|
|
19 |
A" |
785 |
754 |
43.01 |
|
|
|
20 |
A" |
397 |
381 |
6.73 |
|
|
|
21 |
A" |
301 |
289 |
4.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14877.3 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 14283.7 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.012 |
|
|
|
2 |
C |
0.041 |
|
|
|
3 |
C |
-0.017 |
|
|
|
4 |
O |
-0.484 |
|
|
|
5 |
O |
-0.432 |
|
|
|
6 |
H |
0.424 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.631 |
2.815 |
0.000 |
2.885 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.893 |
0.589 |
0.000 |
y |
0.589 |
-28.842 |
0.000 |
z |
0.000 |
0.000 |
-30.469 |
|
Traceless |
| x | y | z |
x |
0.763 |
0.589 |
0.000 |
y |
0.589 |
0.839 |
0.000 |
z |
0.000 |
0.000 |
-1.602 |
|
Polar |
3z2-r2 | -3.203 |
x2-y2 | -0.050 |
xy | 0.589 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.625 |
0.229 |
0.000 |
y |
0.229 |
6.957 |
0.000 |
z |
0.000 |
0.000 |
3.914 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |