Vibrational Frequencies calculated at HSEh1PBE/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 |
3740 |
3557 |
66.74 |
|
|
|
2 |
A |
3707 |
3526 |
78.74 |
|
|
|
3 |
A |
3069 |
2919 |
24.57 |
|
|
|
4 |
A |
3041 |
2892 |
29.19 |
|
|
|
5 |
A |
1873 |
1781 |
277.42 |
|
|
|
6 |
A |
1527 |
1452 |
4.72 |
|
|
|
7 |
A |
1511 |
1437 |
19.22 |
|
|
|
8 |
A |
1396 |
1328 |
166.02 |
|
|
|
9 |
A |
1322 |
1257 |
19.90 |
|
|
|
10 |
A |
1258 |
1196 |
0.82 |
|
|
|
11 |
A |
1216 |
1157 |
141.34 |
|
|
|
12 |
A |
1163 |
1106 |
210.42 |
|
|
|
13 |
A |
1054 |
1003 |
1.55 |
|
|
|
14 |
A |
881 |
838 |
42.61 |
|
|
|
15 |
A |
681 |
648 |
145.83 |
|
|
|
16 |
A |
660 |
627 |
19.20 |
|
|
|
17 |
A |
512 |
487 |
3.31 |
|
|
|
18 |
A |
480 |
456 |
28.97 |
|
|
|
19 |
A |
332 |
316 |
82.69 |
|
|
|
20 |
A |
291 |
276 |
8.76 |
|
|
|
21 |
A |
74 |
71 |
14.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14893.5 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 14163.7 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 HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.121 |
|
|
|
2 |
C |
0.539 |
|
|
|
3 |
O |
-0.565 |
|
|
|
4 |
O |
-0.472 |
|
|
|
5 |
O |
-0.633 |
|
|
|
6 |
H |
0.195 |
|
|
|
7 |
H |
0.195 |
|
|
|
8 |
H |
0.428 |
|
|
|
9 |
H |
0.435 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.328 |
-0.767 |
0.023 |
2.451 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.217 |
-0.019 |
-0.052 |
y |
-0.019 |
-30.072 |
0.013 |
z |
-0.052 |
0.013 |
-27.921 |
|
Traceless |
| x | y | z |
x |
0.780 |
-0.019 |
-0.052 |
y |
-0.019 |
-2.003 |
0.013 |
z |
-0.052 |
0.013 |
1.223 |
|
Polar |
3z2-r2 | 2.447 |
x2-y2 | 1.855 |
xy | -0.019 |
xz | -0.052 |
yz | 0.013 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.084 |
-0.109 |
-0.001 |
y |
-0.109 |
5.080 |
0.000 |
z |
-0.001 |
0.000 |
2.972 |
<r2> (average value of r
2) Å
2
<r2> |
109.942 |
(<r2>)1/2 |
10.485 |