Vibrational Frequencies calculated at HSEh1PBE/STO-3G
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' |
3468 |
3063 |
0.98 |
|
|
|
2 |
A' |
3436 |
3034 |
1.01 |
|
|
|
3 |
A' |
3319 |
2931 |
1.08 |
|
|
|
4 |
A' |
1684 |
1487 |
4.33 |
|
|
|
5 |
A' |
1618 |
1429 |
4.82 |
|
|
|
6 |
A' |
1579 |
1394 |
0.19 |
|
|
|
7 |
A' |
1160 |
1025 |
0.18 |
|
|
|
8 |
A' |
1095 |
967 |
1.50 |
|
|
|
9 |
A' |
445 |
393 |
22.24 |
|
|
|
10 |
A" |
3605 |
3184 |
0.83 |
|
|
|
11 |
A" |
3519 |
3107 |
0.41 |
|
|
|
12 |
A" |
1693 |
1495 |
3.53 |
|
|
|
13 |
A" |
1307 |
1154 |
5.10 |
|
|
|
14 |
A" |
876 |
774 |
2.42 |
|
|
|
15 |
A" |
170 |
150 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14486.8 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 12793.3 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 HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.245 |
|
|
|
2 |
C |
-0.136 |
|
|
|
3 |
H |
0.082 |
|
|
|
4 |
H |
0.083 |
|
|
|
5 |
H |
0.083 |
|
|
|
6 |
H |
0.066 |
|
|
|
7 |
H |
0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.163 |
-0.165 |
0.000 |
0.232 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.489 |
0.199 |
0.000 |
y |
0.199 |
-13.068 |
0.000 |
z |
0.000 |
0.000 |
-12.701 |
|
Traceless |
| x | y | z |
x |
-0.605 |
0.199 |
0.000 |
y |
0.199 |
0.027 |
0.000 |
z |
0.000 |
0.000 |
0.578 |
|
Polar |
3z2-r2 | 1.155 |
x2-y2 | -0.421 |
xy | 0.199 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.084 |
0.035 |
0.000 |
y |
0.035 |
1.763 |
0.000 |
z |
0.000 |
0.000 |
1.610 |
<r2> (average value of r
2) Å
2
<r2> |
27.258 |
(<r2>)1/2 |
5.221 |