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 |
3777 |
3626 |
38.84 |
|
|
|
2 |
A |
3301 |
3169 |
2.59 |
|
|
|
3 |
A |
3154 |
3028 |
6.33 |
|
|
|
4 |
A |
1435 |
1378 |
3.42 |
|
|
|
5 |
A |
1371 |
1316 |
35.84 |
|
|
|
6 |
A |
1203 |
1155 |
32.65 |
|
|
|
7 |
A |
1149 |
1103 |
8.52 |
|
|
|
8 |
A |
875 |
840 |
14.44 |
|
|
|
9 |
A |
651 |
626 |
49.09 |
|
|
|
10 |
A |
481 |
462 |
2.36 |
|
|
|
11 |
A |
238 |
229 |
43.81 |
|
|
|
12 |
A |
171 |
164 |
131.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8902.4 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 8547.2 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 |
-0.233 |
|
|
|
2 |
O |
-0.115 |
|
|
|
3 |
O |
-0.348 |
|
|
|
4 |
H |
0.167 |
|
|
|
5 |
H |
0.164 |
|
|
|
6 |
H |
0.365 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.345 |
0.268 |
1.239 |
1.314 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.990 |
0.198 |
-3.138 |
y |
0.198 |
-18.686 |
-0.780 |
z |
-3.138 |
-0.780 |
-18.142 |
|
Traceless |
| x | y | z |
x |
3.423 |
0.198 |
-3.138 |
y |
0.198 |
-2.120 |
-0.780 |
z |
-3.138 |
-0.780 |
-1.304 |
|
Polar |
3z2-r2 | -2.607 |
x2-y2 | 3.695 |
xy | 0.198 |
xz | -3.138 |
yz | -0.780 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.860 |
-0.069 |
-0.083 |
y |
-0.069 |
3.092 |
0.017 |
z |
-0.083 |
0.017 |
3.025 |
<r2> (average value of r
2) Å
2
<r2> |
42.470 |
(<r2>)1/2 |
6.517 |