Vibrational Frequencies calculated at BLYP/STO-3G
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' |
3484 |
3224 |
53.53 |
36.25 |
0.28 |
0.44 |
2 |
A' |
3315 |
3067 |
3.56 |
32.52 |
0.65 |
0.79 |
3 |
A' |
3097 |
2866 |
23.95 |
45.82 |
0.03 |
0.06 |
4 |
A' |
1639 |
1517 |
3.15 |
17.40 |
0.75 |
0.86 |
5 |
A' |
1554 |
1438 |
3.68 |
5.20 |
0.74 |
0.85 |
6 |
A' |
1538 |
1423 |
7.58 |
9.36 |
0.66 |
0.80 |
7 |
A' |
1099 |
1017 |
1.11 |
5.90 |
0.42 |
0.59 |
8 |
A' |
1028 |
951 |
19.54 |
0.58 |
0.34 |
0.51 |
9 |
A" |
3219 |
2978 |
27.91 |
31.65 |
0.75 |
0.86 |
10 |
A" |
1614 |
1493 |
2.37 |
16.18 |
0.75 |
0.86 |
11 |
A" |
1134 |
1050 |
0.43 |
5.43 |
0.75 |
0.86 |
12 |
A" |
403 |
373 |
54.53 |
6.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11562.4 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 10697.5 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.137 |
|
|
|
2 |
O |
-0.217 |
|
|
|
3 |
H |
0.077 |
|
|
|
4 |
H |
0.062 |
|
|
|
5 |
H |
0.062 |
|
|
|
6 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.076 |
0.699 |
0.000 |
1.283 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.941 |
-1.265 |
0.000 |
y |
-1.265 |
-12.356 |
0.000 |
z |
0.000 |
0.000 |
-12.366 |
|
Traceless |
| x | y | z |
x |
1.420 |
-1.265 |
0.000 |
y |
-1.265 |
-0.702 |
0.000 |
z |
0.000 |
0.000 |
-0.718 |
|
Polar |
3z2-r2 | -1.436 |
x2-y2 | 1.415 |
xy | -1.265 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.438 |
-0.259 |
0.000 |
y |
-0.259 |
1.571 |
0.000 |
z |
0.000 |
0.000 |
0.900 |
<r2> (average value of r
2) Å
2
<r2> |
24.199 |
(<r2>)1/2 |
4.919 |