Vibrational Frequencies calculated at B97D3/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 |
3679 |
3623 |
29.10 |
|
|
|
2 |
A |
2955 |
2909 |
29.07 |
|
|
|
3 |
A |
2860 |
2816 |
115.26 |
|
|
|
4 |
A |
1735 |
1709 |
96.30 |
|
|
|
5 |
A |
1473 |
1451 |
13.18 |
|
|
|
6 |
A |
1217 |
1198 |
2.84 |
|
|
|
7 |
A |
1164 |
1146 |
6.57 |
|
|
|
8 |
A |
440 |
433 |
40.63 |
|
|
|
9 |
A |
215 |
211 |
41.25 |
|
|
|
10 |
A |
206 |
203 |
9.96 |
|
|
|
11 |
A |
156 |
153 |
11.58 |
|
|
|
12 |
A |
60 |
60 |
106.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8079.5 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 7955.9 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 B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.095 |
|
|
|
2 |
O |
-0.350 |
|
|
|
3 |
O |
-0.373 |
|
|
|
4 |
H |
0.321 |
|
|
|
5 |
H |
0.274 |
|
|
|
6 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.291 |
0.397 |
-0.040 |
2.325 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.776 |
4.551 |
0.078 |
y |
4.551 |
-17.254 |
0.039 |
z |
0.078 |
0.039 |
-18.643 |
|
Traceless |
| x | y | z |
x |
3.173 |
4.551 |
0.078 |
y |
4.551 |
-0.545 |
0.039 |
z |
0.078 |
0.039 |
-2.628 |
|
Polar |
3z2-r2 | -5.256 |
x2-y2 | 2.478 |
xy | 4.551 |
xz | 0.078 |
yz | 0.039 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.938 |
0.228 |
0.003 |
y |
0.228 |
4.248 |
-0.003 |
z |
0.003 |
-0.003 |
3.148 |
<r2> (average value of r
2) Å
2
<r2> |
59.937 |
(<r2>)1/2 |
7.742 |