Vibrational Frequencies calculated at PBEPBE/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 |
3200 |
3156 |
2.90 |
|
|
|
2 |
A |
3136 |
3093 |
4.67 |
|
|
|
3 |
A |
3113 |
3071 |
15.19 |
|
|
|
4 |
A |
3100 |
3058 |
3.66 |
|
|
|
5 |
A |
3072 |
3029 |
18.78 |
|
|
|
6 |
A |
2993 |
2952 |
29.28 |
|
|
|
7 |
A |
1754 |
1730 |
140.21 |
|
|
|
8 |
A |
1659 |
1636 |
21.74 |
|
|
|
9 |
A |
1458 |
1438 |
6.95 |
|
|
|
10 |
A |
1441 |
1421 |
7.06 |
|
|
|
11 |
A |
1424 |
1405 |
22.69 |
|
|
|
12 |
A |
1390 |
1371 |
54.42 |
|
|
|
13 |
A |
1291 |
1273 |
59.21 |
|
|
|
14 |
A |
1183 |
1167 |
293.00 |
|
|
|
15 |
A |
1162 |
1146 |
33.39 |
|
|
|
16 |
A |
1135 |
1119 |
0.19 |
|
|
|
17 |
A |
1046 |
1032 |
3.25 |
|
|
|
18 |
A |
1009 |
995 |
15.01 |
|
|
|
19 |
A |
995 |
982 |
23.11 |
|
|
|
20 |
A |
947 |
934 |
18.19 |
|
|
|
21 |
A |
845 |
834 |
8.85 |
|
|
|
22 |
A |
787 |
777 |
21.79 |
|
|
|
23 |
A |
647 |
638 |
4.15 |
|
|
|
24 |
A |
515 |
508 |
0.12 |
|
|
|
25 |
A |
463 |
456 |
1.18 |
|
|
|
26 |
A |
329 |
325 |
16.22 |
|
|
|
27 |
A |
214 |
211 |
3.41 |
|
|
|
28 |
A |
203 |
200 |
3.69 |
|
|
|
29 |
A |
109 |
107 |
0.08 |
|
|
|
30 |
A |
100 |
99 |
3.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20359.2 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 20080.3 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.135 |
|
|
|
2 |
H |
0.146 |
|
|
|
3 |
H |
0.146 |
|
|
|
4 |
C |
-0.151 |
|
|
|
5 |
O |
-0.423 |
|
|
|
6 |
O |
-0.456 |
|
|
|
7 |
C |
0.543 |
|
|
|
8 |
H |
0.120 |
|
|
|
9 |
C |
-0.101 |
|
|
|
10 |
H |
0.125 |
|
|
|
11 |
H |
0.145 |
|
|
|
12 |
C |
-0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.145 |
-1.423 |
-0.000 |
1.430 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.034 |
-0.727 |
0.001 |
y |
-0.727 |
-37.801 |
0.000 |
z |
0.001 |
0.000 |
-35.645 |
|
Traceless |
| x | y | z |
x |
10.689 |
-0.727 |
0.001 |
y |
-0.727 |
-6.961 |
0.000 |
z |
0.001 |
0.000 |
-3.728 |
|
Polar |
3z2-r2 | -7.456 |
x2-y2 | 11.767 |
xy | -0.727 |
xz | 0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.314 |
0.463 |
-0.000 |
y |
0.463 |
6.972 |
0.000 |
z |
-0.000 |
0.000 |
3.925 |
<r2> (average value of r
2) Å
2
<r2> |
178.427 |
(<r2>)1/2 |
13.358 |