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 |
A1 |
3169 |
3048 |
7.83 |
|
|
|
2 |
A1 |
2948 |
2836 |
198.80 |
|
|
|
3 |
A1 |
1489 |
1432 |
5.17 |
|
|
|
4 |
A1 |
1241 |
1193 |
25.57 |
|
|
|
5 |
A1 |
1009 |
971 |
86.75 |
|
|
|
6 |
A1 |
774 |
745 |
1.15 |
|
|
|
7 |
A1 |
463 |
445 |
18.40 |
|
|
|
8 |
A2 |
1387 |
1335 |
0.00 |
|
|
|
9 |
A2 |
1243 |
1196 |
0.00 |
|
|
|
10 |
A2 |
1007 |
968 |
0.00 |
|
|
|
11 |
E |
3165 |
3045 |
32.40 |
|
|
|
11 |
E |
3165 |
3045 |
32.40 |
|
|
|
12 |
E |
2931 |
2819 |
26.14 |
|
|
|
12 |
E |
2931 |
2819 |
26.13 |
|
|
|
13 |
E |
1474 |
1418 |
7.54 |
|
|
|
13 |
E |
1474 |
1418 |
7.54 |
|
|
|
14 |
E |
1436 |
1382 |
32.83 |
|
|
|
14 |
E |
1436 |
1382 |
32.84 |
|
|
|
15 |
E |
1326 |
1275 |
2.17 |
|
|
|
15 |
E |
1326 |
1275 |
2.17 |
|
|
|
16 |
E |
1215 |
1168 |
263.58 |
|
|
|
16 |
E |
1215 |
1168 |
263.58 |
|
|
|
17 |
E |
1086 |
1045 |
23.48 |
|
|
|
17 |
E |
1086 |
1045 |
23.48 |
|
|
|
18 |
E |
994 |
956 |
39.21 |
|
|
|
18 |
E |
994 |
956 |
39.21 |
|
|
|
19 |
E |
539 |
519 |
7.59 |
|
|
|
19 |
E |
539 |
519 |
7.59 |
|
|
|
20 |
E |
297 |
286 |
0.08 |
|
|
|
20 |
E |
297 |
286 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21828.4 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 20996.7 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 |
0.239 |
|
|
|
2 |
C |
0.239 |
|
|
|
3 |
C |
0.239 |
|
|
|
4 |
O |
-0.315 |
|
|
|
5 |
O |
-0.315 |
|
|
|
6 |
O |
-0.315 |
|
|
|
7 |
H |
0.059 |
|
|
|
8 |
H |
0.017 |
|
|
|
9 |
H |
0.059 |
|
|
|
10 |
H |
0.017 |
|
|
|
11 |
H |
0.059 |
|
|
|
12 |
H |
0.017 |
|
|
|
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 |
1.778 |
1.778 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.425 |
0.000 |
0.000 |
y |
0.000 |
-34.425 |
0.000 |
z |
0.000 |
0.000 |
-35.465 |
|
Traceless |
| x | y | z |
x |
0.520 |
0.000 |
0.000 |
y |
0.000 |
0.520 |
0.000 |
z |
0.000 |
0.000 |
-1.040 |
|
Polar |
3z2-r2 | -2.081 |
x2-y2 | 0.000 |
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 |
6.288 |
0.000 |
0.000 |
y |
0.000 |
6.288 |
0.000 |
z |
0.000 |
0.000 |
5.276 |
<r2> (average value of r
2) Å
2
<r2> |
125.356 |
(<r2>)1/2 |
11.196 |