Vibrational Frequencies calculated at B1B95/TZVP
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' |
3747 |
3585 |
71.53 |
65.27 |
0.08 |
0.14 |
2 |
A' |
1582 |
1514 |
95.38 |
5.30 |
0.66 |
0.80 |
3 |
A' |
884 |
846 |
94.76 |
6.09 |
0.46 |
0.63 |
4 |
A' |
685 |
656 |
108.17 |
2.96 |
0.19 |
0.31 |
5 |
A" |
3850 |
3684 |
177.15 |
25.87 |
0.75 |
0.86 |
6 |
A" |
858 |
821 |
2.32 |
7.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5802.9 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 5552.8 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.215 |
|
|
|
2 |
O |
-0.469 |
|
|
|
3 |
H |
0.342 |
|
|
|
4 |
H |
0.342 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.151 |
-4.453 |
0.000 |
4.946 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.963 |
1.840 |
0.000 |
y |
1.840 |
-11.594 |
0.000 |
z |
0.000 |
0.000 |
-9.675 |
|
Traceless |
| x | y | z |
x |
-1.328 |
1.840 |
0.000 |
y |
1.840 |
-0.776 |
0.000 |
z |
0.000 |
0.000 |
2.103 |
|
Polar |
3z2-r2 | 4.207 |
x2-y2 | -0.368 |
xy | 1.840 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.109 |
0.150 |
0.000 |
y |
0.150 |
2.403 |
0.000 |
z |
0.000 |
0.000 |
1.358 |
<r2> (average value of r
2) Å
2
<r2> |
19.700 |
(<r2>)1/2 |
4.438 |