Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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 |
3763 |
3617 |
28.12 |
|
|
|
2 |
A |
3277 |
3151 |
5.29 |
|
|
|
3 |
A |
3132 |
3012 |
8.00 |
|
|
|
4 |
A |
1432 |
1377 |
2.40 |
|
|
|
5 |
A |
1402 |
1348 |
41.37 |
|
|
|
6 |
A |
1213 |
1167 |
28.48 |
|
|
|
7 |
A |
1157 |
1112 |
5.01 |
|
|
|
8 |
A |
905 |
870 |
9.90 |
|
|
|
9 |
A |
696 |
669 |
40.39 |
|
|
|
10 |
A |
489 |
470 |
1.95 |
|
|
|
11 |
A |
281 |
270 |
30.16 |
|
|
|
12 |
A |
167 |
160 |
101.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8956.4 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 8610.7 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.223 |
|
|
|
2 |
O |
-0.103 |
|
|
|
3 |
O |
-0.312 |
|
|
|
4 |
H |
0.153 |
|
|
|
5 |
H |
0.153 |
|
|
|
6 |
H |
0.332 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.299 |
0.552 |
1.191 |
1.346 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.048 |
-0.400 |
-2.750 |
y |
-0.400 |
-17.815 |
-0.251 |
z |
-2.750 |
-0.251 |
-16.986 |
|
Traceless |
| x | y | z |
x |
2.352 |
-0.400 |
-2.750 |
y |
-0.400 |
-1.798 |
-0.251 |
z |
-2.750 |
-0.251 |
-0.555 |
|
Polar |
3z2-r2 | -1.109 |
x2-y2 | 2.767 |
xy | -0.400 |
xz | -2.750 |
yz | -0.251 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.366 |
-0.130 |
-0.123 |
y |
-0.130 |
2.705 |
-0.120 |
z |
-0.123 |
-0.120 |
2.250 |
<r2> (average value of r
2) Å
2
<r2> |
41.598 |
(<r2>)1/2 |
6.450 |