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' |
3795 |
3648 |
71.90 |
|
|
|
2 |
A' |
3263 |
3137 |
2.88 |
|
|
|
3 |
A' |
3212 |
3088 |
1.90 |
|
|
|
4 |
A' |
3168 |
3045 |
3.53 |
|
|
|
5 |
A' |
1835 |
1764 |
297.09 |
|
|
|
6 |
A' |
1699 |
1634 |
10.41 |
|
|
|
7 |
A' |
1448 |
1392 |
41.99 |
|
|
|
8 |
A' |
1379 |
1326 |
47.67 |
|
|
|
9 |
A' |
1303 |
1252 |
0.98 |
|
|
|
10 |
A' |
1213 |
1166 |
164.97 |
|
|
|
11 |
A' |
1033 |
993 |
63.11 |
|
|
|
12 |
A' |
844 |
812 |
8.20 |
|
|
|
13 |
A' |
583 |
560 |
42.88 |
|
|
|
14 |
A' |
531 |
510 |
6.39 |
|
|
|
15 |
A' |
277 |
266 |
0.86 |
|
|
|
16 |
A" |
1041 |
1001 |
15.89 |
|
|
|
17 |
A" |
1001 |
962 |
27.68 |
|
|
|
18 |
A" |
848 |
815 |
35.25 |
|
|
|
19 |
A" |
617 |
593 |
83.34 |
|
|
|
20 |
A" |
486 |
467 |
10.35 |
|
|
|
21 |
A" |
107 |
103 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14840.4 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 14267.6 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 |
O |
-0.404 |
|
|
|
2 |
H |
0.317 |
|
|
|
3 |
O |
-0.372 |
|
|
|
4 |
C |
0.444 |
|
|
|
5 |
C |
-0.133 |
|
|
|
6 |
H |
0.154 |
|
|
|
7 |
C |
-0.335 |
|
|
|
8 |
H |
0.171 |
|
|
|
9 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.881 |
-1.786 |
0.000 |
1.991 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.395 |
4.891 |
0.000 |
y |
4.891 |
-28.161 |
0.000 |
z |
0.000 |
0.000 |
-29.234 |
|
Traceless |
| x | y | z |
x |
3.302 |
4.891 |
0.000 |
y |
4.891 |
-0.846 |
0.000 |
z |
0.000 |
0.000 |
-2.456 |
|
Polar |
3z2-r2 | -4.912 |
x2-y2 | 2.766 |
xy | 4.891 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.778 |
-0.109 |
0.002 |
y |
-0.109 |
8.340 |
-0.003 |
z |
0.002 |
-0.003 |
2.978 |
<r2> (average value of r
2) Å
2
<r2> |
109.093 |
(<r2>)1/2 |
10.445 |