Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
| 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 |
3241 |
3094 |
6.05 |
|
|
|
| 2 |
A1 |
3220 |
3074 |
0.28 |
|
|
|
| 3 |
A1 |
1641 |
1567 |
4.44 |
|
|
|
| 4 |
A1 |
1498 |
1431 |
1.17 |
|
|
|
| 5 |
A1 |
1238 |
1182 |
0.56 |
|
|
|
| 6 |
A1 |
1179 |
1126 |
0.16 |
|
|
|
| 7 |
A1 |
1113 |
1063 |
15.24 |
|
|
|
| 8 |
A1 |
1040 |
993 |
5.85 |
|
|
|
| 9 |
A1 |
682 |
652 |
2.32 |
|
|
|
| 10 |
A2 |
1021 |
975 |
0.00 |
|
|
|
| 11 |
A2 |
946 |
904 |
0.00 |
|
|
|
| 12 |
A2 |
771 |
736 |
0.00 |
|
|
|
| 13 |
A2 |
372 |
355 |
0.00 |
|
|
|
| 14 |
B1 |
987 |
943 |
0.02 |
|
|
|
| 15 |
B1 |
764 |
730 |
49.00 |
|
|
|
| 16 |
B1 |
375 |
358 |
9.42 |
|
|
|
| 17 |
B2 |
3230 |
3084 |
18.36 |
|
|
|
| 18 |
B2 |
3213 |
3068 |
2.94 |
|
|
|
| 19 |
B2 |
1639 |
1565 |
3.43 |
|
|
|
| 20 |
B2 |
1448 |
1382 |
19.01 |
|
|
|
| 21 |
B2 |
1322 |
1262 |
1.97 |
|
|
|
| 22 |
B2 |
1095 |
1046 |
0.31 |
|
|
|
| 23 |
B2 |
1058 |
1010 |
0.81 |
|
|
|
| 24 |
B2 |
631 |
603 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16861.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16099.5 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.093 |
|
|
|
| 2 |
C |
0.093 |
|
|
|
| 3 |
C |
-0.363 |
|
|
|
| 4 |
C |
-0.363 |
|
|
|
| 5 |
H |
0.176 |
|
|
|
| 6 |
H |
0.176 |
|
|
|
| 7 |
H |
0.172 |
|
|
|
| 8 |
H |
0.172 |
|
|
|
| 9 |
N |
-0.079 |
|
|
|
| 10 |
N |
-0.079 |
|
|
|
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 |
4.396 |
4.396 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-36.396 |
0.000 |
0.000 |
| y |
0.000 |
-29.554 |
0.000 |
| z |
0.000 |
0.000 |
-38.245 |
|
| Traceless |
| | x | y | z |
| x |
-2.496 |
0.000 |
0.000 |
| y |
0.000 |
7.766 |
0.000 |
| z |
0.000 |
0.000 |
-5.270 |
|
| Polar |
| 3z2-r2 | -10.540 |
| x2-y2 | -6.842 |
| 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 |
4.940 |
0.000 |
0.000 |
| y |
0.000 |
10.064 |
0.000 |
| z |
0.000 |
0.000 |
9.590 |
<r2> (average value of r
2) Å
2
| <r2> |
115.820 |
| (<r2>)1/2 |
10.762 |