Vibrational Frequencies calculated at PBEPBE/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 |
3495 |
3447 |
1.13 |
|
|
|
2 |
A |
2996 |
2955 |
59.21 |
|
|
|
3 |
A |
1503 |
1482 |
0.10 |
|
|
|
4 |
A |
1358 |
1339 |
2.76 |
|
|
|
5 |
A |
1166 |
1149 |
2.69 |
|
|
|
6 |
A |
948 |
935 |
101.08 |
|
|
|
7 |
A |
543 |
536 |
143.57 |
|
|
|
8 |
A |
402 |
396 |
29.01 |
|
|
|
9 |
B |
3497 |
3449 |
4.76 |
|
|
|
10 |
B |
3059 |
3016 |
50.02 |
|
|
|
11 |
B |
1406 |
1386 |
36.24 |
|
|
|
12 |
B |
1331 |
1313 |
16.91 |
|
|
|
13 |
B |
973 |
960 |
3.54 |
|
|
|
14 |
B |
968 |
955 |
255.97 |
|
|
|
15 |
B |
429 |
423 |
230.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12036.4 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 11870.3 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 PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.056 |
|
|
|
2 |
O |
-0.555 |
|
|
|
3 |
O |
-0.555 |
|
|
|
4 |
H |
0.170 |
|
|
|
5 |
H |
0.170 |
|
|
|
6 |
H |
0.357 |
|
|
|
7 |
H |
0.357 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.219 |
0.219 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.662 |
-4.197 |
0.000 |
y |
-4.197 |
-22.859 |
0.000 |
z |
0.000 |
0.000 |
-16.139 |
|
Traceless |
| x | y | z |
x |
3.837 |
-4.197 |
0.000 |
y |
-4.197 |
-6.958 |
0.000 |
z |
0.000 |
0.000 |
3.121 |
|
Polar |
3z2-r2 | 6.242 |
x2-y2 | 7.197 |
xy | -4.197 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.819 |
-0.208 |
0.000 |
y |
-0.208 |
3.042 |
0.000 |
z |
0.000 |
0.000 |
2.761 |
<r2> (average value of r
2) Å
2
<r2> |
47.498 |
(<r2>)1/2 |
6.892 |