Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ
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' |
3160 |
3023 |
22.96 |
|
|
|
2 |
A' |
3081 |
2947 |
53.72 |
|
|
|
3 |
A' |
1538 |
1472 |
0.25 |
|
|
|
4 |
A' |
1367 |
1308 |
0.26 |
|
|
|
5 |
A' |
1265 |
1210 |
2.33 |
|
|
|
6 |
A' |
1040 |
995 |
30.07 |
|
|
|
7 |
A' |
985 |
942 |
18.73 |
|
|
|
8 |
A' |
959 |
917 |
3.07 |
|
|
|
9 |
A' |
888 |
849 |
0.23 |
|
|
|
10 |
A' |
736 |
705 |
1.60 |
|
|
|
11 |
A' |
418 |
400 |
4.05 |
|
|
|
12 |
A" |
3143 |
3006 |
0.79 |
|
|
|
13 |
A" |
3070 |
2937 |
19.30 |
|
|
|
14 |
A" |
1522 |
1456 |
1.55 |
|
|
|
15 |
A" |
1373 |
1313 |
1.93 |
|
|
|
16 |
A" |
1251 |
1197 |
0.00 |
|
|
|
17 |
A" |
1176 |
1125 |
0.08 |
|
|
|
18 |
A" |
1055 |
1009 |
2.20 |
|
|
|
19 |
A" |
825 |
790 |
42.22 |
|
|
|
20 |
A" |
749 |
716 |
3.10 |
|
|
|
21 |
A" |
143 |
137 |
3.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14872.0 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 14226.6 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 wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.189 |
|
|
|
2 |
O |
-0.349 |
|
|
|
3 |
O |
-0.349 |
|
|
|
4 |
C |
-0.068 |
|
|
|
5 |
C |
-0.068 |
|
|
|
6 |
H |
0.272 |
|
|
|
7 |
H |
0.272 |
|
|
|
8 |
H |
0.240 |
|
|
|
9 |
H |
0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.292 |
3.390 |
0.000 |
3.402 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.142 |
0.649 |
0.000 |
y |
0.649 |
-27.868 |
0.000 |
z |
0.000 |
0.000 |
-29.538 |
|
Traceless |
| x | y | z |
x |
0.561 |
0.649 |
0.000 |
y |
0.649 |
0.972 |
0.000 |
z |
0.000 |
0.000 |
-1.533 |
|
Polar |
3z2-r2 | -3.066 |
x2-y2 | -0.274 |
xy | 0.649 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.991 |
0.292 |
0.000 |
y |
0.292 |
5.956 |
0.000 |
z |
0.000 |
0.000 |
6.182 |
<r2> (average value of r
2) Å
2
<r2> |
85.734 |
(<r2>)1/2 |
9.259 |