Vibrational Frequencies calculated at wB97X-D/cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3112 |
3112 |
15.38 |
235.77 |
0.07 |
0.13 |
2 |
A1 |
1555 |
1555 |
3.14 |
1.88 |
0.37 |
0.54 |
3 |
A1 |
1327 |
1327 |
16.89 |
28.76 |
0.13 |
0.23 |
4 |
A1 |
1172 |
1172 |
0.14 |
1.44 |
0.40 |
0.57 |
5 |
A1 |
923 |
923 |
70.07 |
9.19 |
0.70 |
0.82 |
6 |
A2 |
3189 |
3189 |
0.00 |
109.65 |
0.75 |
0.86 |
7 |
A2 |
1182 |
1182 |
0.00 |
1.11 |
0.75 |
0.86 |
8 |
A2 |
1062 |
1062 |
0.00 |
0.06 |
0.75 |
0.86 |
9 |
B1 |
3204 |
3204 |
42.13 |
18.74 |
0.75 |
0.86 |
10 |
B1 |
1188 |
1188 |
4.41 |
5.38 |
0.75 |
0.86 |
11 |
B1 |
830 |
830 |
0.10 |
3.77 |
0.75 |
0.86 |
12 |
B2 |
3105 |
3105 |
37.74 |
9.70 |
0.75 |
0.86 |
13 |
B2 |
1512 |
1512 |
0.19 |
4.14 |
0.75 |
0.86 |
14 |
B2 |
1175 |
1175 |
0.62 |
0.73 |
0.75 |
0.86 |
15 |
B2 |
903 |
903 |
11.05 |
3.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12718.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12718.5 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.355 |
|
|
|
2 |
C |
0.149 |
|
|
|
3 |
C |
0.149 |
|
|
|
4 |
H |
0.014 |
|
|
|
5 |
H |
0.014 |
|
|
|
6 |
H |
0.014 |
|
|
|
7 |
H |
0.014 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.863 |
1.863 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.202 |
0.000 |
0.000 |
y |
0.000 |
-16.369 |
0.000 |
z |
0.000 |
0.000 |
-20.639 |
|
Traceless |
| x | y | z |
x |
1.303 |
0.000 |
0.000 |
y |
0.000 |
2.551 |
0.000 |
z |
0.000 |
0.000 |
-3.854 |
|
Polar |
3z2-r2 | -7.708 |
x2-y2 | -0.832 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.740 |
0.000 |
0.000 |
y |
0.000 |
4.667 |
0.000 |
z |
0.000 |
0.000 |
3.586 |
<r2> (average value of r
2) Å
2
<r2> |
36.122 |
(<r2>)1/2 |
6.010 |