Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ
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 |
3190 |
3068 |
4.73 |
74.92 |
0.64 |
0.78 |
2 |
A |
3132 |
3013 |
0.00 |
10.82 |
0.75 |
0.86 |
3 |
A |
3059 |
2942 |
4.92 |
250.72 |
0.01 |
0.01 |
4 |
A |
1846 |
1776 |
176.08 |
7.62 |
0.64 |
0.78 |
5 |
A |
1436 |
1382 |
26.17 |
24.92 |
0.70 |
0.82 |
6 |
A |
1433 |
1379 |
0.00 |
24.86 |
0.75 |
0.86 |
7 |
A |
1356 |
1304 |
17.41 |
2.59 |
0.74 |
0.85 |
8 |
A |
1070 |
1029 |
0.01 |
2.49 |
0.40 |
0.57 |
9 |
A |
862 |
829 |
0.00 |
1.01 |
0.75 |
0.86 |
10 |
A |
810 |
779 |
1.07 |
11.95 |
0.14 |
0.25 |
11 |
A |
378 |
364 |
1.18 |
0.48 |
0.49 |
0.66 |
12 |
A |
37 |
36 |
0.00 |
0.04 |
0.75 |
0.86 |
13 |
B |
3189 |
3068 |
7.17 |
62.37 |
0.75 |
0.86 |
14 |
B |
3138 |
3018 |
12.61 |
114.26 |
0.75 |
0.86 |
15 |
B |
3053 |
2937 |
1.62 |
0.35 |
0.75 |
0.86 |
16 |
B |
1458 |
1402 |
21.73 |
0.31 |
0.75 |
0.86 |
17 |
B |
1424 |
1370 |
0.15 |
1.15 |
0.75 |
0.86 |
18 |
B |
1377 |
1325 |
95.70 |
2.24 |
0.75 |
0.86 |
19 |
B |
1239 |
1192 |
50.06 |
2.44 |
0.75 |
0.86 |
20 |
B |
1104 |
1062 |
4.53 |
0.02 |
0.75 |
0.86 |
21 |
B |
883 |
850 |
4.03 |
2.01 |
0.75 |
0.86 |
22 |
B |
534 |
514 |
15.58 |
1.97 |
0.75 |
0.86 |
23 |
B |
490 |
472 |
0.06 |
0.86 |
0.75 |
0.86 |
24 |
B |
147 |
141 |
0.19 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18322.8 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 17624.7 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.014 |
|
|
|
2 |
O |
-0.210 |
|
|
|
3 |
C |
-0.076 |
|
|
|
4 |
C |
-0.076 |
|
|
|
5 |
H |
0.061 |
|
|
|
6 |
H |
0.061 |
|
|
|
7 |
H |
0.063 |
|
|
|
8 |
H |
0.064 |
|
|
|
9 |
H |
0.063 |
|
|
|
10 |
H |
0.064 |
|
|
|
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 |
-2.769 |
2.769 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.965 |
-0.001 |
0.000 |
y |
-0.001 |
-23.630 |
0.000 |
z |
0.000 |
0.000 |
-28.024 |
|
Traceless |
| x | y | z |
x |
1.862 |
-0.001 |
0.000 |
y |
-0.001 |
2.365 |
0.000 |
z |
0.000 |
0.000 |
-4.227 |
|
Polar |
3z2-r2 | -8.454 |
x2-y2 | -0.335 |
xy | -0.001 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.164 |
0.000 |
0.000 |
y |
0.000 |
5.806 |
0.000 |
z |
0.000 |
0.000 |
5.865 |
<r2> (average value of r
2) Å
2
<r2> |
81.590 |
(<r2>)1/2 |
9.033 |