Vibrational Frequencies calculated at wB97X-D/TZVP
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' |
3467 |
3311 |
28.22 |
409.09 |
0.33 |
0.50 |
2 |
A' |
1432 |
1367 |
83.67 |
8.43 |
0.63 |
0.77 |
3 |
A' |
1137 |
1086 |
93.03 |
32.30 |
0.49 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 3017.7 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 2881.9 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 wB97X-D/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.113 |
|
|
|
2 |
O |
-0.198 |
|
|
|
3 |
H |
0.311 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.731 |
-2.277 |
0.000 |
2.860 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.149 |
1.721 |
0.000 |
y |
1.721 |
-13.505 |
0.000 |
z |
0.000 |
0.000 |
-11.295 |
|
Traceless |
| x | y | z |
x |
1.251 |
1.721 |
0.000 |
y |
1.721 |
-2.283 |
0.000 |
z |
0.000 |
0.000 |
1.032 |
|
Polar |
3z2-r2 | 2.064 |
x2-y2 | 2.356 |
xy | 1.721 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.224 |
0.360 |
0.000 |
y |
0.360 |
2.927 |
0.000 |
z |
0.000 |
0.000 |
1.716 |
<r2> (average value of r
2) Å
2
<r2> |
14.580 |
(<r2>)1/2 |
3.818 |