Vibrational Frequencies calculated at B3PW91/3-21G
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' |
3520 |
3383 |
1.12 |
|
|
|
2 |
A' |
3135 |
3014 |
27.12 |
|
|
|
3 |
A' |
2991 |
2875 |
52.20 |
|
|
|
4 |
A' |
1580 |
1519 |
4.80 |
|
|
|
5 |
A' |
1522 |
1462 |
2.07 |
|
|
|
6 |
A' |
1399 |
1345 |
22.67 |
|
|
|
7 |
A' |
1087 |
1045 |
15.31 |
|
|
|
8 |
A' |
1005 |
966 |
82.93 |
|
|
|
9 |
A" |
3030 |
2912 |
88.32 |
|
|
|
10 |
A" |
1562 |
1501 |
4.07 |
|
|
|
11 |
A" |
1155 |
1111 |
0.10 |
|
|
|
12 |
A" |
387 |
372 |
148.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11186.1 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 10752.1 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.387 |
|
|
|
2 |
O |
-0.561 |
|
|
|
3 |
H |
0.230 |
|
|
|
4 |
H |
0.186 |
|
|
|
5 |
H |
0.186 |
|
|
|
6 |
H |
0.346 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.556 |
1.059 |
0.000 |
1.882 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.437 |
-2.257 |
0.000 |
y |
-2.257 |
-12.860 |
0.000 |
z |
0.000 |
0.000 |
-13.454 |
|
Traceless |
| x | y | z |
x |
1.720 |
-2.257 |
0.000 |
y |
-2.257 |
-0.414 |
0.000 |
z |
0.000 |
0.000 |
-1.305 |
|
Polar |
3z2-r2 | -2.611 |
x2-y2 | 1.423 |
xy | -2.257 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.236 |
-0.208 |
0.000 |
y |
-0.208 |
2.403 |
0.000 |
z |
0.000 |
0.000 |
1.797 |
<r2> (average value of r
2) Å
2
<r2> |
24.013 |
(<r2>)1/2 |
4.900 |