Vibrational Frequencies calculated at B3PW91/STO-3G
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' |
3738 |
3308 |
37.09 |
37.92 |
0.29 |
0.45 |
2 |
A' |
3450 |
3053 |
2.06 |
29.27 |
0.68 |
0.81 |
3 |
A' |
3239 |
2866 |
16.44 |
41.25 |
0.03 |
0.06 |
4 |
A' |
1689 |
1495 |
3.22 |
17.02 |
0.75 |
0.86 |
5 |
A' |
1611 |
1426 |
1.19 |
3.69 |
0.75 |
0.86 |
6 |
A' |
1589 |
1406 |
11.20 |
9.32 |
0.69 |
0.82 |
7 |
A' |
1169 |
1035 |
0.53 |
6.17 |
0.39 |
0.56 |
8 |
A' |
1092 |
967 |
22.39 |
0.45 |
0.69 |
0.81 |
9 |
A" |
3376 |
2988 |
17.67 |
28.42 |
0.75 |
0.86 |
10 |
A" |
1665 |
1474 |
3.41 |
16.03 |
0.75 |
0.86 |
11 |
A" |
1188 |
1051 |
0.82 |
4.71 |
0.75 |
0.86 |
12 |
A" |
408 |
361 |
64.43 |
6.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12106.2 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 10714.0 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.148 |
|
|
|
2 |
O |
-0.242 |
|
|
|
3 |
H |
0.084 |
|
|
|
4 |
H |
0.068 |
|
|
|
5 |
H |
0.068 |
|
|
|
6 |
H |
0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.161 |
0.757 |
0.000 |
1.386 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.878 |
-1.344 |
0.000 |
y |
-1.344 |
-12.359 |
0.000 |
z |
0.000 |
0.000 |
-12.312 |
|
Traceless |
| x | y | z |
x |
1.457 |
-1.344 |
0.000 |
y |
-1.344 |
-0.763 |
0.000 |
z |
0.000 |
0.000 |
-0.694 |
|
Polar |
3z2-r2 | -1.387 |
x2-y2 | 1.480 |
xy | -1.344 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.373 |
-0.250 |
0.000 |
y |
-0.250 |
1.463 |
0.000 |
z |
0.000 |
0.000 |
0.866 |
<r2> (average value of r
2) Å
2
<r2> |
23.675 |
(<r2>)1/2 |
4.866 |