Vibrational Frequencies calculated at HSEh1PBE/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' |
3179 |
3055 |
5.14 |
|
|
|
2 |
A' |
3145 |
3023 |
21.32 |
|
|
|
3 |
A' |
3127 |
3005 |
0.43 |
|
|
|
4 |
A' |
3039 |
2921 |
9.30 |
|
|
|
5 |
A' |
2880 |
2768 |
102.85 |
|
|
|
6 |
A' |
1806 |
1736 |
311.45 |
|
|
|
7 |
A' |
1723 |
1656 |
60.60 |
|
|
|
8 |
A' |
1476 |
1419 |
21.49 |
|
|
|
9 |
A' |
1416 |
1360 |
2.48 |
|
|
|
10 |
A' |
1404 |
1349 |
6.19 |
|
|
|
11 |
A' |
1328 |
1276 |
3.96 |
|
|
|
12 |
A' |
1274 |
1224 |
1.25 |
|
|
|
13 |
A' |
1173 |
1128 |
60.68 |
|
|
|
14 |
A' |
1111 |
1068 |
16.52 |
|
|
|
15 |
A' |
943 |
906 |
29.61 |
|
|
|
16 |
A' |
546 |
525 |
8.30 |
|
|
|
17 |
A' |
462 |
444 |
2.65 |
|
|
|
18 |
A' |
207 |
199 |
6.52 |
|
|
|
19 |
A" |
3092 |
2971 |
7.86 |
|
|
|
20 |
A" |
1470 |
1412 |
9.48 |
|
|
|
21 |
A" |
1071 |
1030 |
1.78 |
|
|
|
22 |
A" |
1037 |
997 |
1.43 |
|
|
|
23 |
A" |
1011 |
972 |
38.31 |
|
|
|
24 |
A" |
801 |
770 |
0.00 |
|
|
|
25 |
A" |
303 |
291 |
7.92 |
|
|
|
26 |
A" |
203 |
195 |
0.36 |
|
|
|
27 |
A" |
129 |
124 |
1.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19677.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 18912.3 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.256 |
|
|
|
2 |
C |
-0.101 |
|
|
|
3 |
C |
-0.126 |
|
|
|
4 |
C |
0.141 |
|
|
|
5 |
O |
-0.267 |
|
|
|
6 |
H |
0.036 |
|
|
|
7 |
H |
0.127 |
|
|
|
8 |
H |
0.120 |
|
|
|
9 |
H |
0.105 |
|
|
|
10 |
H |
0.111 |
|
|
|
11 |
H |
0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.563 |
-1.946 |
0.000 |
4.060 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.696 |
3.363 |
0.000 |
y |
3.363 |
-29.726 |
0.000 |
z |
0.000 |
0.000 |
-30.991 |
|
Traceless |
| x | y | z |
x |
-4.338 |
3.363 |
0.000 |
y |
3.363 |
3.118 |
0.000 |
z |
0.000 |
0.000 |
1.220 |
|
Polar |
3z2-r2 | 2.441 |
x2-y2 | -4.970 |
xy | 3.363 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.101 |
-1.850 |
0.000 |
y |
-1.850 |
7.716 |
0.000 |
z |
0.000 |
0.000 |
4.745 |
<r2> (average value of r
2) Å
2
<r2> |
159.569 |
(<r2>)1/2 |
12.632 |