Vibrational Frequencies calculated at ROHF/6-31+G**
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 |
4073 |
3486 |
73.64 |
|
|
|
2 |
A |
3458 |
2959 |
8.45 |
|
|
|
3 |
A |
3324 |
2845 |
18.58 |
|
|
|
4 |
A |
1582 |
1354 |
40.71 |
|
|
|
5 |
A |
1561 |
1336 |
27.57 |
|
|
|
6 |
A |
1311 |
1122 |
6.20 |
|
|
|
7 |
A |
1302 |
1114 |
64.87 |
|
|
|
8 |
A |
1050 |
899 |
27.09 |
|
|
|
9 |
A |
869 |
744 |
23.76 |
|
|
|
10 |
A |
533 |
456 |
1.68 |
|
|
|
11 |
A |
303 |
260 |
50.93 |
|
|
|
12 |
A |
248 |
212 |
136.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9807.2 cm
-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 8394.0 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 ROHF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.195 |
|
|
|
2 |
O |
-0.182 |
|
|
|
3 |
O |
-0.534 |
|
|
|
4 |
H |
0.201 |
|
|
|
5 |
H |
0.198 |
|
|
|
6 |
H |
0.512 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.409 |
0.415 |
1.286 |
1.412 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.372 |
0.465 |
-3.368 |
y |
0.465 |
-18.724 |
-0.601 |
z |
-3.368 |
-0.601 |
-17.975 |
|
Traceless |
| x | y | z |
x |
3.977 |
0.465 |
-3.368 |
y |
0.465 |
-2.550 |
-0.601 |
z |
-3.368 |
-0.601 |
-1.427 |
|
Polar |
3z2-r2 | -2.854 |
x2-y2 | 4.352 |
xy | 0.465 |
xz | -3.368 |
yz | -0.601 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
41.298 |
(<r2>)1/2 |
6.426 |