Vibrational Frequencies calculated at HF/daug-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 |
A1 |
3567 |
3227 |
3.76 |
57.95 |
0.22 |
0.36 |
2 |
A1 |
1973 |
1785 |
4.85 |
130.47 |
0.08 |
0.14 |
3 |
A1 |
1171 |
1059 |
21.12 |
6.79 |
0.74 |
0.85 |
4 |
A1 |
998 |
903 |
87.11 |
8.61 |
0.73 |
0.84 |
5 |
A2 |
827 |
748 |
0.00 |
10.16 |
0.75 |
0.86 |
6 |
B1 |
691 |
625 |
101.33 |
0.11 |
0.75 |
0.86 |
7 |
B2 |
3485 |
3152 |
62.80 |
12.97 |
0.75 |
0.86 |
8 |
B2 |
1109 |
1003 |
5.35 |
1.96 |
0.75 |
0.86 |
9 |
B2 |
455 |
411 |
2.97 |
11.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7137.0 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 6456.2 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.888 |
|
|
|
2 |
C |
-0.680 |
|
|
|
3 |
C |
-0.680 |
|
|
|
4 |
H |
1.123 |
|
|
|
5 |
H |
1.123 |
|
|
|
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 |
-2.502 |
2.502 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.794 |
0.000 |
0.000 |
y |
0.000 |
-11.475 |
0.000 |
z |
0.000 |
0.000 |
-19.287 |
|
Traceless |
| x | y | z |
x |
-3.413 |
0.000 |
0.000 |
y |
0.000 |
7.566 |
0.000 |
z |
0.000 |
0.000 |
-4.153 |
|
Polar |
3z2-r2 | -8.306 |
x2-y2 | -7.319 |
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 |
3.017 |
0.000 |
0.000 |
y |
0.000 |
4.739 |
0.000 |
z |
0.000 |
0.000 |
3.749 |
<r2> (average value of r
2) Å
2
<r2> |
29.912 |
(<r2>)1/2 |
5.469 |