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 |
A1 |
3574 |
3156 |
5.06 |
|
|
|
2 |
A1 |
3559 |
3143 |
5.63 |
|
|
|
3 |
A1 |
3403 |
3005 |
0.41 |
|
|
|
4 |
A1 |
1692 |
1494 |
0.02 |
|
|
|
5 |
A1 |
1439 |
1271 |
0.03 |
|
|
|
6 |
A1 |
1194 |
1055 |
0.09 |
|
|
|
7 |
A1 |
1024 |
905 |
6.96 |
|
|
|
8 |
A1 |
830 |
733 |
5.79 |
|
|
|
9 |
A1 |
489 |
431 |
1.34 |
|
|
|
10 |
A2 |
1284 |
1134 |
0.00 |
|
|
|
11 |
A2 |
1210 |
1069 |
0.00 |
|
|
|
12 |
A2 |
1019 |
900 |
0.00 |
|
|
|
13 |
A2 |
961 |
849 |
0.00 |
|
|
|
14 |
B1 |
3545 |
3131 |
19.95 |
|
|
|
15 |
B1 |
1325 |
1170 |
19.14 |
|
|
|
16 |
B1 |
1235 |
1091 |
0.19 |
|
|
|
17 |
B1 |
1094 |
966 |
0.07 |
|
|
|
18 |
B1 |
886 |
783 |
25.02 |
|
|
|
19 |
B2 |
3560 |
3144 |
1.25 |
|
|
|
20 |
B2 |
3408 |
3009 |
0.00 |
|
|
|
21 |
B2 |
1644 |
1451 |
0.83 |
|
|
|
22 |
B2 |
1468 |
1296 |
0.09 |
|
|
|
23 |
B2 |
1161 |
1025 |
0.13 |
|
|
|
24 |
B2 |
1010 |
892 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21005.9 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 18550.4 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.113 |
|
|
|
2 |
C |
-0.113 |
|
|
|
3 |
C |
-0.149 |
|
|
|
4 |
C |
-0.149 |
|
|
|
5 |
H |
0.097 |
|
|
|
6 |
H |
0.097 |
|
|
|
7 |
H |
0.085 |
|
|
|
8 |
H |
0.085 |
|
|
|
9 |
H |
0.080 |
|
|
|
10 |
H |
0.080 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.605 |
0.605 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.462 |
0.000 |
0.000 |
y |
0.000 |
-22.989 |
0.000 |
z |
0.000 |
0.000 |
-22.419 |
|
Traceless |
| x | y | z |
x |
-1.758 |
0.000 |
0.000 |
y |
0.000 |
0.452 |
0.000 |
z |
0.000 |
0.000 |
1.307 |
|
Polar |
3z2-r2 | 2.613 |
x2-y2 | -1.473 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.516 |
0.000 |
0.000 |
y |
0.000 |
3.397 |
0.000 |
z |
0.000 |
0.000 |
2.667 |
<r2> (average value of r
2) Å
2
<r2> |
62.267 |
(<r2>)1/2 |
7.891 |