Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVTZ
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 |
3790 |
3748 |
71.66 |
|
|
|
2 |
A |
3690 |
3648 |
6.22 |
|
|
|
3 |
A |
3535 |
3495 |
480.32 |
|
|
|
4 |
A |
3026 |
2993 |
37.72 |
|
|
|
5 |
A |
2947 |
2914 |
65.65 |
|
|
|
6 |
A |
2905 |
2873 |
85.48 |
|
|
|
7 |
A |
1593 |
1576 |
67.75 |
|
|
|
8 |
A |
1458 |
1441 |
2.85 |
|
|
|
9 |
A |
1441 |
1425 |
2.20 |
|
|
|
10 |
A |
1419 |
1403 |
3.54 |
|
|
|
11 |
A |
1383 |
1368 |
34.32 |
|
|
|
12 |
A |
1129 |
1117 |
0.16 |
|
|
|
13 |
A |
1080 |
1068 |
2.98 |
|
|
|
14 |
A |
1034 |
1023 |
104.81 |
|
|
|
15 |
A |
682 |
674 |
87.21 |
|
|
|
16 |
A |
269 |
266 |
191.02 |
|
|
|
17 |
A |
201 |
198 |
0.27 |
|
|
|
18 |
A |
164 |
162 |
5.25 |
|
|
|
19 |
A |
88 |
87 |
2.62 |
|
|
|
20 |
A |
78 |
77 |
31.25 |
|
|
|
21 |
A |
71 |
70 |
56.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15990.8 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 15811.7 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 PBEPBEultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.248 |
|
|
|
2 |
O |
-0.445 |
|
|
|
3 |
O |
-0.325 |
|
|
|
4 |
C |
-0.469 |
|
|
|
5 |
H |
0.169 |
|
|
|
6 |
H |
0.169 |
|
|
|
7 |
H |
0.241 |
|
|
|
8 |
H |
0.206 |
|
|
|
9 |
H |
0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.535 |
-0.354 |
0.000 |
2.560 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.675 |
-4.404 |
0.001 |
y |
-4.404 |
-23.120 |
-0.001 |
z |
0.001 |
-0.001 |
-18.655 |
|
Traceless |
| x | y | z |
x |
8.213 |
-4.404 |
0.001 |
y |
-4.404 |
-7.455 |
-0.001 |
z |
0.001 |
-0.001 |
-0.758 |
|
Polar |
3z2-r2 | -1.516 |
x2-y2 | 10.445 |
xy | -4.404 |
xz | 0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.728 |
-0.251 |
0.000 |
y |
-0.251 |
4.797 |
0.000 |
z |
0.000 |
0.000 |
4.622 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |