Vibrational Frequencies calculated at B3PW91/6-31G(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' |
3780 |
3634 |
50.99 |
|
|
|
2 |
A' |
3191 |
3068 |
4.27 |
|
|
|
3 |
A' |
3067 |
2949 |
1.44 |
|
|
|
4 |
A' |
1863 |
1791 |
283.75 |
|
|
|
5 |
A' |
1463 |
1406 |
13.63 |
|
|
|
6 |
A' |
1409 |
1355 |
81.30 |
|
|
|
7 |
A' |
1347 |
1295 |
11.32 |
|
|
|
8 |
A' |
1216 |
1169 |
200.53 |
|
|
|
9 |
A' |
994 |
956 |
48.29 |
|
|
|
10 |
A' |
872 |
839 |
3.24 |
|
|
|
11 |
A' |
585 |
562 |
41.25 |
|
|
|
12 |
A' |
416 |
400 |
4.12 |
|
|
|
13 |
A" |
3142 |
3021 |
3.09 |
|
|
|
14 |
A" |
1469 |
1412 |
7.95 |
|
|
|
15 |
A" |
1061 |
1020 |
9.34 |
|
|
|
16 |
A" |
686 |
660 |
91.21 |
|
|
|
17 |
A" |
549 |
528 |
19.80 |
|
|
|
18 |
A" |
77 |
74 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13593.6 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 13068.9 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.537 |
|
|
|
2 |
C |
0.431 |
|
|
|
3 |
O |
-0.352 |
|
|
|
4 |
H |
0.176 |
|
|
|
5 |
H |
0.177 |
|
|
|
6 |
H |
0.177 |
|
|
|
7 |
O |
-0.389 |
|
|
|
8 |
H |
0.317 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.428 |
-1.563 |
0.000 |
1.620 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.713 |
-3.553 |
0.000 |
y |
-3.553 |
-26.201 |
0.000 |
z |
0.000 |
0.000 |
-22.476 |
|
Traceless |
| x | y | z |
x |
4.625 |
-3.553 |
0.000 |
y |
-3.553 |
-5.106 |
0.000 |
z |
0.000 |
0.000 |
0.481 |
|
Polar |
3z2-r2 | 0.962 |
x2-y2 | 6.488 |
xy | -3.553 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.688 |
-0.177 |
0.000 |
y |
-0.177 |
4.734 |
0.000 |
z |
0.000 |
0.000 |
3.122 |
<r2> (average value of r
2) Å
2
<r2> |
70.351 |
(<r2>)1/2 |
8.388 |