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' |
3894 |
3716 |
20.23 |
75.61 |
0.29 |
0.44 |
2 |
A' |
3148 |
3004 |
31.75 |
69.91 |
0.55 |
0.71 |
3 |
A' |
3009 |
2871 |
62.84 |
126.12 |
0.05 |
0.10 |
4 |
A' |
1526 |
1457 |
4.09 |
19.68 |
0.73 |
0.84 |
5 |
A' |
1498 |
1430 |
5.88 |
9.28 |
0.68 |
0.81 |
6 |
A' |
1390 |
1327 |
29.09 |
3.27 |
0.75 |
0.86 |
7 |
A' |
1124 |
1072 |
37.06 |
6.49 |
0.45 |
0.62 |
8 |
A' |
1076 |
1027 |
89.66 |
1.04 |
0.67 |
0.80 |
9 |
A" |
3063 |
2923 |
78.29 |
68.53 |
0.75 |
0.86 |
10 |
A" |
1508 |
1439 |
2.05 |
21.55 |
0.75 |
0.86 |
11 |
A" |
1184 |
1130 |
0.40 |
7.07 |
0.75 |
0.86 |
12 |
A" |
340 |
324 |
130.23 |
3.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11379.4 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 10859.4 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 |
-0.140 |
|
|
|
2 |
O |
-0.543 |
|
|
|
3 |
H |
0.143 |
|
|
|
4 |
H |
0.110 |
|
|
|
5 |
H |
0.110 |
|
|
|
6 |
H |
0.320 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.433 |
0.873 |
0.000 |
1.678 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.516 |
-2.121 |
0.000 |
y |
-2.121 |
-12.937 |
0.000 |
z |
0.000 |
0.000 |
-13.529 |
|
Traceless |
| x | y | z |
x |
1.717 |
-2.121 |
0.000 |
y |
-2.121 |
-0.415 |
0.000 |
z |
0.000 |
0.000 |
-1.303 |
|
Polar |
3z2-r2 | -2.605 |
x2-y2 | 1.421 |
xy | -2.121 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.421 |
-0.150 |
0.000 |
y |
-0.150 |
2.537 |
0.000 |
z |
0.000 |
0.000 |
2.129 |
<r2> (average value of r
2) Å
2
<r2> |
23.354 |
(<r2>)1/2 |
4.833 |