Vibrational Frequencies calculated at B1B95/6-311G**
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 |
3906 |
3750 |
61.05 |
|
|
|
2 |
A |
3149 |
3024 |
53.22 |
|
|
|
3 |
A |
3134 |
3009 |
9.74 |
|
|
|
4 |
A |
3081 |
2958 |
20.66 |
|
|
|
5 |
A |
2982 |
2863 |
48.38 |
|
|
|
6 |
A |
1493 |
1433 |
3.44 |
|
|
|
7 |
A |
1470 |
1411 |
22.47 |
|
|
|
8 |
A |
1457 |
1399 |
8.87 |
|
|
|
9 |
A |
1389 |
1334 |
0.45 |
|
|
|
10 |
A |
1289 |
1238 |
160.65 |
|
|
|
11 |
A |
1231 |
1182 |
17.48 |
|
|
|
12 |
A |
1066 |
1024 |
28.47 |
|
|
|
13 |
A |
1021 |
980 |
5.01 |
|
|
|
14 |
A |
943 |
905 |
9.17 |
|
|
|
15 |
A |
588 |
564 |
17.96 |
|
|
|
16 |
A |
409 |
393 |
11.95 |
|
|
|
17 |
A |
372 |
357 |
136.02 |
|
|
|
18 |
A |
185 |
177 |
2.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14581.5 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 13999.7 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.066 |
|
|
|
2 |
C |
-0.347 |
|
|
|
3 |
O |
-0.327 |
|
|
|
4 |
H |
0.101 |
|
|
|
5 |
H |
0.135 |
|
|
|
6 |
H |
0.124 |
|
|
|
7 |
H |
0.124 |
|
|
|
8 |
H |
0.256 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.623 |
1.190 |
0.311 |
1.378 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.155 |
-1.922 |
-0.101 |
y |
-1.922 |
-19.343 |
0.600 |
z |
-0.101 |
0.600 |
-20.315 |
|
Traceless |
| x | y | z |
x |
4.674 |
-1.922 |
-0.101 |
y |
-1.922 |
-1.609 |
0.600 |
z |
-0.101 |
0.600 |
-3.066 |
|
Polar |
3z2-r2 | -6.132 |
x2-y2 | 4.189 |
xy | -1.922 |
xz | -0.101 |
yz | 0.600 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.885 |
-0.162 |
0.069 |
y |
-0.162 |
4.039 |
0.013 |
z |
0.069 |
0.013 |
3.218 |
<r2> (average value of r
2) Å
2
<r2> |
51.038 |
(<r2>)1/2 |
7.144 |