Vibrational Frequencies calculated at B3LYP/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 |
3869 |
3735 |
85.47 |
|
|
|
2 |
A |
3661 |
3535 |
190.48 |
|
|
|
3 |
A |
3318 |
3203 |
606.01 |
|
|
|
4 |
A |
3056 |
2951 |
81.71 |
|
|
|
5 |
A |
1775 |
1713 |
341.20 |
|
|
|
6 |
A |
1606 |
1550 |
139.38 |
|
|
|
7 |
A |
1459 |
1409 |
1.43 |
|
|
|
8 |
A |
1393 |
1345 |
15.70 |
|
|
|
9 |
A |
1212 |
1171 |
235.83 |
|
|
|
10 |
A |
1068 |
1032 |
12.66 |
|
|
|
11 |
A |
934 |
901 |
159.24 |
|
|
|
12 |
A |
701 |
677 |
39.99 |
|
|
|
13 |
A |
597 |
576 |
178.18 |
|
|
|
14 |
A |
380 |
367 |
90.64 |
|
|
|
15 |
A |
265 |
256 |
98.54 |
|
|
|
16 |
A |
230 |
222 |
31.74 |
|
|
|
17 |
A |
194 |
187 |
56.38 |
|
|
|
18 |
A |
173 |
167 |
10.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12945.7 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 12497.8 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.315 |
|
|
|
2 |
O |
-0.290 |
|
|
|
3 |
O |
-0.570 |
|
|
|
4 |
C |
0.242 |
|
|
|
5 |
O |
-0.391 |
|
|
|
6 |
H |
0.102 |
|
|
|
7 |
H |
0.289 |
|
|
|
8 |
H |
0.304 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.892 |
0.104 |
1.266 |
1.553 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.195 |
-1.764 |
3.617 |
y |
-1.764 |
-28.206 |
-0.055 |
z |
3.617 |
-0.055 |
-23.764 |
|
Traceless |
| x | y | z |
x |
8.790 |
-1.764 |
3.617 |
y |
-1.764 |
-7.727 |
-0.055 |
z |
3.617 |
-0.055 |
-1.064 |
|
Polar |
3z2-r2 | -2.127 |
x2-y2 | 11.011 |
xy | -1.764 |
xz | 3.617 |
yz | -0.055 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.901 |
-0.206 |
0.167 |
y |
-0.206 |
4.423 |
0.007 |
z |
0.167 |
0.007 |
2.586 |
<r2> (average value of r
2) Å
2
<r2> |
94.203 |
(<r2>)1/2 |
9.706 |