Vibrational Frequencies calculated at ROHF/6-311G*
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 |
4136 |
3539 |
46.67 |
|
|
|
2 |
A |
3423 |
2928 |
13.86 |
|
|
|
3 |
A |
3289 |
2814 |
22.57 |
|
|
|
4 |
A |
1606 |
1374 |
62.64 |
|
|
|
5 |
A |
1570 |
1343 |
4.72 |
|
|
|
6 |
A |
1323 |
1132 |
7.10 |
|
|
|
7 |
A |
1309 |
1120 |
57.95 |
|
|
|
8 |
A |
1065 |
911 |
27.89 |
|
|
|
9 |
A |
886 |
758 |
23.67 |
|
|
|
10 |
A |
538 |
460 |
2.12 |
|
|
|
11 |
A |
308 |
264 |
46.04 |
|
|
|
12 |
A |
241 |
206 |
150.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9846.0 cm
-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 8424.3 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.224 |
|
|
|
2 |
O |
-0.220 |
|
|
|
3 |
O |
-0.439 |
|
|
|
4 |
H |
0.220 |
|
|
|
5 |
H |
0.218 |
|
|
|
6 |
H |
0.444 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.315 |
0.405 |
1.364 |
1.457 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.115 |
0.480 |
-3.338 |
y |
0.480 |
-18.423 |
-0.505 |
z |
-3.338 |
-0.505 |
-17.695 |
|
Traceless |
| x | y | z |
x |
3.944 |
0.480 |
-3.338 |
y |
0.480 |
-2.517 |
-0.505 |
z |
-3.338 |
-0.505 |
-1.426 |
|
Polar |
3z2-r2 | -2.853 |
x2-y2 | 4.307 |
xy | 0.480 |
xz | -3.338 |
yz | -0.505 |
|
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> |
40.935 |
(<r2>)1/2 |
6.398 |