Vibrational Frequencies calculated at PBEPBE/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' |
3567 |
3259 |
43.17 |
35.65 |
0.28 |
0.44 |
2 |
A' |
3355 |
3065 |
2.86 |
30.13 |
0.65 |
0.79 |
3 |
A' |
3134 |
2863 |
24.89 |
44.55 |
0.03 |
0.06 |
4 |
A' |
1647 |
1505 |
3.61 |
17.19 |
0.75 |
0.86 |
5 |
A' |
1565 |
1430 |
1.94 |
4.67 |
0.75 |
0.86 |
6 |
A' |
1551 |
1417 |
9.53 |
9.39 |
0.67 |
0.80 |
7 |
A' |
1126 |
1029 |
0.39 |
5.45 |
0.41 |
0.58 |
8 |
A' |
1052 |
961 |
23.45 |
0.32 |
0.66 |
0.80 |
9 |
A" |
3256 |
2974 |
25.10 |
31.00 |
0.75 |
0.86 |
10 |
A" |
1618 |
1479 |
3.12 |
15.70 |
0.75 |
0.86 |
11 |
A" |
1151 |
1052 |
0.37 |
4.97 |
0.75 |
0.86 |
12 |
A" |
414 |
378 |
59.43 |
6.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11718.0 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 10705.5 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.158 |
|
|
|
2 |
O |
-0.222 |
|
|
|
3 |
H |
0.083 |
|
|
|
4 |
H |
0.067 |
|
|
|
5 |
H |
0.067 |
|
|
|
6 |
H |
0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.110 |
0.685 |
0.000 |
1.305 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.880 |
-1.293 |
0.000 |
y |
-1.293 |
-12.333 |
0.000 |
z |
0.000 |
0.000 |
-12.332 |
|
Traceless |
| x | y | z |
x |
1.452 |
-1.293 |
0.000 |
y |
-1.293 |
-0.727 |
0.000 |
z |
0.000 |
0.000 |
-0.725 |
|
Polar |
3z2-r2 | -1.450 |
x2-y2 | 1.452 |
xy | -1.293 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.395 |
-0.242 |
0.000 |
y |
-0.242 |
1.516 |
0.000 |
z |
0.000 |
0.000 |
0.878 |
<r2> (average value of r
2) Å
2
<r2> |
23.925 |
(<r2>)1/2 |
4.891 |