Vibrational Frequencies calculated at ROHF/6-31G**
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' |
3452 |
2950 |
4.53 |
|
|
|
2 |
A' |
3333 |
2848 |
1.18 |
|
|
|
3 |
A' |
3153 |
2694 |
99.72 |
|
|
|
4 |
A' |
1964 |
1678 |
206.72 |
|
|
|
5 |
A' |
1595 |
1363 |
13.81 |
|
|
|
6 |
A' |
1537 |
1314 |
9.29 |
|
|
|
7 |
A' |
1226 |
1048 |
59.60 |
|
|
|
8 |
A' |
1029 |
879 |
4.55 |
|
|
|
9 |
A' |
542 |
463 |
18.67 |
|
|
|
10 |
A" |
1082 |
925 |
2.50 |
|
|
|
11 |
A" |
644 |
550 |
47.95 |
|
|
|
12 |
A" |
383 |
328 |
1.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9969.5 cm
-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 8520.0 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.355 |
|
|
|
2 |
H |
0.104 |
|
|
|
3 |
C |
-0.291 |
|
|
|
4 |
O |
-0.493 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.175 |
0.041 |
0.000 |
3.175 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.777 |
0.308 |
0.001 |
y |
0.308 |
-16.039 |
-0.001 |
z |
0.001 |
-0.001 |
-18.022 |
|
Traceless |
| x | y | z |
x |
-2.747 |
0.308 |
0.001 |
y |
0.308 |
2.861 |
-0.001 |
z |
0.001 |
-0.001 |
-0.114 |
|
Polar |
3z2-r2 | -0.229 |
x2-y2 | -3.738 |
xy | 0.308 |
xz | 0.001 |
yz | -0.001 |
|
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> |
41.949 |
(<r2>)1/2 |
6.477 |