Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVDZ
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' |
3171 |
3039 |
22.91 |
|
|
|
2 |
A' |
3086 |
2957 |
53.12 |
|
|
|
3 |
A' |
1507 |
1444 |
0.32 |
|
|
|
4 |
A' |
1342 |
1286 |
0.23 |
|
|
|
5 |
A' |
1241 |
1190 |
2.10 |
|
|
|
6 |
A' |
1031 |
988 |
29.22 |
|
|
|
7 |
A' |
972 |
931 |
17.24 |
|
|
|
8 |
A' |
955 |
916 |
0.33 |
|
|
|
9 |
A' |
868 |
831 |
0.19 |
|
|
|
10 |
A' |
732 |
701 |
1.42 |
|
|
|
11 |
A' |
422 |
404 |
4.21 |
|
|
|
12 |
A" |
3154 |
3023 |
0.49 |
|
|
|
13 |
A" |
3075 |
2947 |
20.02 |
|
|
|
14 |
A" |
1491 |
1429 |
1.38 |
|
|
|
15 |
A" |
1336 |
1280 |
2.06 |
|
|
|
16 |
A" |
1224 |
1173 |
0.01 |
|
|
|
17 |
A" |
1153 |
1105 |
0.12 |
|
|
|
18 |
A" |
1046 |
1002 |
1.32 |
|
|
|
19 |
A" |
774 |
742 |
47.16 |
|
|
|
20 |
A" |
738 |
707 |
0.58 |
|
|
|
21 |
A" |
129 |
123 |
3.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14722.6 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 14108.7 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 mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.163 |
|
|
|
2 |
O |
-0.361 |
|
|
|
3 |
O |
-0.361 |
|
|
|
4 |
C |
0.934 |
|
|
|
5 |
C |
0.934 |
|
|
|
6 |
H |
-0.238 |
|
|
|
7 |
H |
-0.238 |
|
|
|
8 |
H |
-0.254 |
|
|
|
9 |
H |
-0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.305 |
3.412 |
0.000 |
3.426 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.305 |
0.696 |
0.000 |
y |
0.696 |
-28.073 |
0.000 |
z |
0.000 |
0.000 |
-29.611 |
|
Traceless |
| x | y | z |
x |
0.537 |
0.696 |
0.000 |
y |
0.696 |
0.885 |
0.000 |
z |
0.000 |
0.000 |
-1.422 |
|
Polar |
3z2-r2 | -2.843 |
x2-y2 | -0.232 |
xy | 0.696 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.964 |
0.304 |
0.000 |
y |
0.304 |
6.012 |
0.000 |
z |
0.000 |
0.000 |
6.203 |
<r2> (average value of r
2) Å
2
<r2> |
86.093 |
(<r2>)1/2 |
9.279 |