Vibrational Frequencies calculated at PBEPBEultrafine_cp_opt/6-31G*
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 |
3709 |
3656 |
48.19 |
|
|
|
2 |
A |
3501 |
3451 |
325.40 |
|
|
|
3 |
A |
3081 |
3037 |
20.79 |
|
|
|
4 |
A |
3080 |
3036 |
22.73 |
|
|
|
5 |
A |
2981 |
2938 |
0.02 |
|
|
|
6 |
A |
2975 |
2932 |
121.87 |
|
|
|
7 |
A |
2932 |
2890 |
60.40 |
|
|
|
8 |
A |
2921 |
2879 |
51.47 |
|
|
|
9 |
A |
1710 |
1686 |
49.22 |
|
|
|
10 |
A |
1499 |
1478 |
1.33 |
|
|
|
11 |
A |
1477 |
1456 |
15.05 |
|
|
|
12 |
A |
1468 |
1447 |
13.34 |
|
|
|
13 |
A |
1465 |
1444 |
1.27 |
|
|
|
14 |
A |
1458 |
1437 |
0.02 |
|
|
|
15 |
A |
1433 |
1412 |
4.41 |
|
|
|
16 |
A |
1239 |
1221 |
3.85 |
|
|
|
17 |
A |
1172 |
1155 |
3.35 |
|
|
|
18 |
A |
1165 |
1148 |
91.21 |
|
|
|
19 |
A |
1135 |
1119 |
0.00 |
|
|
|
20 |
A |
1101 |
1085 |
38.49 |
|
|
|
21 |
A |
930 |
916 |
44.24 |
|
|
|
22 |
A |
608 |
599 |
81.70 |
|
|
|
23 |
A |
410 |
404 |
8.44 |
|
|
|
24 |
A |
336 |
332 |
90.91 |
|
|
|
25 |
A |
259 |
256 |
22.39 |
|
|
|
26 |
A |
216 |
213 |
0.07 |
|
|
|
27 |
A |
159 |
157 |
2.42 |
|
|
|
28 |
A |
108 |
107 |
107.79 |
|
|
|
29 |
A |
37 |
37 |
9.50 |
|
|
|
30 |
A |
31 |
31 |
8.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22297.0 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 21978.1 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 PBEPBEultrafine_cp_opt/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
3 |
O |
-0.405 |
|
|
|
4 |
C |
-0.249 |
|
|
|
5 |
C |
-0.249 |
|
|
|
6 |
H |
0.000 |
|
|
|
7 |
H |
0.140 |
|
|
|
8 |
H |
0.172 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
H |
0.171 |
|
|
|
11 |
H |
0.139 |
|
|
|
12 |
H |
0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.649 |
-0.000 |
-0.994 |
2.830 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.904 |
0.001 |
-0.305 |
y |
0.001 |
-17.072 |
-0.000 |
z |
-0.305 |
-0.000 |
-20.472 |
|
Traceless |
| x | y | z |
x |
-0.132 |
0.001 |
-0.305 |
y |
0.001 |
2.616 |
-0.000 |
z |
-0.305 |
-0.000 |
-2.484 |
|
Polar |
3z2-r2 | -4.968 |
x2-y2 | -1.832 |
xy | 0.001 |
xz | -0.305 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.007 |
0.485 |
0.001 |
y |
0.485 |
4.499 |
-0.030 |
z |
0.001 |
-0.030 |
3.734 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |