Vibrational Frequencies calculated at HSEh1PBE/TZVP
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' |
3257 |
3127 |
5.13 |
|
|
|
2 |
A' |
3193 |
3065 |
4.17 |
|
|
|
3 |
A' |
3175 |
3048 |
5.56 |
|
|
|
4 |
A' |
3161 |
3035 |
4.75 |
|
|
|
5 |
A' |
3144 |
3018 |
4.82 |
|
|
|
6 |
A' |
2893 |
2777 |
96.79 |
|
|
|
7 |
A' |
1795 |
1723 |
393.68 |
|
|
|
8 |
A' |
1713 |
1645 |
71.75 |
|
|
|
9 |
A' |
1666 |
1600 |
31.39 |
|
|
|
10 |
A' |
1457 |
1399 |
5.70 |
|
|
|
11 |
A' |
1417 |
1360 |
0.12 |
|
|
|
12 |
A' |
1327 |
1274 |
2.48 |
|
|
|
13 |
A' |
1320 |
1268 |
2.31 |
|
|
|
14 |
A' |
1265 |
1215 |
4.13 |
|
|
|
15 |
A' |
1201 |
1153 |
28.22 |
|
|
|
16 |
A' |
1136 |
1090 |
115.59 |
|
|
|
17 |
A' |
968 |
930 |
6.50 |
|
|
|
18 |
A' |
607 |
583 |
15.90 |
|
|
|
19 |
A' |
436 |
418 |
0.54 |
|
|
|
20 |
A' |
385 |
370 |
4.64 |
|
|
|
21 |
A' |
149 |
143 |
6.16 |
|
|
|
22 |
A" |
1053 |
1011 |
47.03 |
|
|
|
23 |
A" |
1024 |
984 |
5.19 |
|
|
|
24 |
A" |
992 |
953 |
26.36 |
|
|
|
25 |
A" |
967 |
928 |
24.24 |
|
|
|
26 |
A" |
884 |
849 |
10.61 |
|
|
|
27 |
A" |
657 |
631 |
3.23 |
|
|
|
28 |
A" |
285 |
273 |
7.48 |
|
|
|
29 |
A" |
213 |
205 |
1.57 |
|
|
|
30 |
A" |
97 |
93 |
2.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20918.5 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 20083.8 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.033 |
|
|
|
2 |
O |
-0.272 |
|
|
|
3 |
C |
-0.042 |
|
|
|
4 |
C |
-0.129 |
|
|
|
5 |
C |
-0.084 |
|
|
|
6 |
C |
-0.263 |
|
|
|
7 |
H |
0.059 |
|
|
|
8 |
H |
0.150 |
|
|
|
9 |
H |
0.141 |
|
|
|
10 |
H |
0.140 |
|
|
|
11 |
H |
0.134 |
|
|
|
12 |
H |
0.134 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.003 |
4.099 |
0.000 |
4.220 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.747 |
-3.245 |
0.000 |
y |
-3.245 |
-43.412 |
0.000 |
z |
0.000 |
0.000 |
-38.344 |
|
Traceless |
| x | y | z |
x |
8.132 |
-3.245 |
0.000 |
y |
-3.245 |
-7.867 |
0.000 |
z |
0.000 |
0.000 |
-0.265 |
|
Polar |
3z2-r2 | -0.529 |
x2-y2 | 10.666 |
xy | -3.245 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.694 |
2.870 |
0.000 |
y |
2.870 |
18.216 |
0.000 |
z |
0.000 |
0.000 |
5.032 |
<r2> (average value of r
2) Å
2
<r2> |
240.481 |
(<r2>)1/2 |
15.507 |