Vibrational Frequencies calculated at HSEh1PBE/aug-cc-pVTZ
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' |
3472 |
3339 |
52.88 |
|
|
|
2 |
A' |
3170 |
3049 |
5.18 |
|
|
|
3 |
A' |
3053 |
2936 |
0.44 |
|
|
|
4 |
A' |
2213 |
2128 |
48.27 |
|
|
|
5 |
A' |
1785 |
1717 |
214.93 |
|
|
|
6 |
A' |
1451 |
1396 |
17.72 |
|
|
|
7 |
A' |
1380 |
1328 |
47.83 |
|
|
|
8 |
A' |
1220 |
1173 |
141.67 |
|
|
|
9 |
A' |
982 |
945 |
24.38 |
|
|
|
10 |
A' |
756 |
727 |
14.27 |
|
|
|
11 |
A' |
688 |
662 |
41.08 |
|
|
|
12 |
A' |
605 |
582 |
12.40 |
|
|
|
13 |
A' |
439 |
422 |
2.73 |
|
|
|
14 |
A' |
174 |
167 |
5.32 |
|
|
|
15 |
A" |
3121 |
3002 |
2.05 |
|
|
|
16 |
A" |
1458 |
1403 |
10.40 |
|
|
|
17 |
A" |
1041 |
1001 |
6.33 |
|
|
|
18 |
A" |
748 |
720 |
32.32 |
|
|
|
19 |
A" |
597 |
574 |
4.89 |
|
|
|
20 |
A" |
234 |
225 |
1.91 |
|
|
|
21 |
A" |
112 |
108 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14348.5 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 13800.3 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.645 |
|
|
|
2 |
C |
0.504 |
|
|
|
3 |
O |
-0.621 |
|
|
|
4 |
C |
0.915 |
|
|
|
5 |
C |
-1.252 |
|
|
|
6 |
H |
0.228 |
|
|
|
7 |
H |
0.234 |
|
|
|
8 |
H |
0.234 |
|
|
|
9 |
H |
0.403 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.099 |
-2.283 |
0.000 |
3.101 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.299 |
5.082 |
0.000 |
y |
5.082 |
-26.427 |
0.000 |
z |
0.000 |
0.000 |
-29.171 |
|
Traceless |
| x | y | z |
x |
-1.501 |
5.082 |
0.000 |
y |
5.082 |
2.809 |
0.000 |
z |
0.000 |
0.000 |
-1.308 |
|
Polar |
3z2-r2 | -2.616 |
x2-y2 | -2.873 |
xy | 5.082 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.302 |
0.831 |
0.000 |
y |
0.831 |
10.116 |
0.000 |
z |
0.000 |
0.000 |
5.276 |
<r2> (average value of r
2) Å
2
<r2> |
116.353 |
(<r2>)1/2 |
10.787 |