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' |
3188 |
3064 |
4.74 |
|
|
|
2 |
A' |
3173 |
3050 |
13.60 |
|
|
|
3 |
A' |
3072 |
2952 |
2.23 |
|
|
|
4 |
A' |
3063 |
2944 |
27.29 |
|
|
|
5 |
A' |
1839 |
1768 |
251.48 |
|
|
|
6 |
A' |
1496 |
1438 |
8.68 |
|
|
|
7 |
A' |
1473 |
1416 |
33.46 |
|
|
|
8 |
A' |
1463 |
1407 |
13.50 |
|
|
|
9 |
A' |
1393 |
1339 |
78.32 |
|
|
|
10 |
A' |
1290 |
1240 |
306.61 |
|
|
|
11 |
A' |
1212 |
1165 |
1.00 |
|
|
|
12 |
A' |
1097 |
1054 |
61.78 |
|
|
|
13 |
A' |
994 |
956 |
1.61 |
|
|
|
14 |
A' |
876 |
842 |
17.71 |
|
|
|
15 |
A' |
654 |
628 |
6.02 |
|
|
|
16 |
A' |
426 |
410 |
6.12 |
|
|
|
17 |
A' |
286 |
275 |
12.33 |
|
|
|
18 |
A" |
3140 |
3018 |
4.38 |
|
|
|
19 |
A" |
3138 |
3016 |
18.30 |
|
|
|
20 |
A" |
1479 |
1421 |
10.60 |
|
|
|
21 |
A" |
1470 |
1413 |
7.22 |
|
|
|
22 |
A" |
1179 |
1133 |
0.92 |
|
|
|
23 |
A" |
1065 |
1024 |
7.56 |
|
|
|
24 |
A" |
613 |
589 |
4.66 |
|
|
|
25 |
A" |
181 |
174 |
6.17 |
|
|
|
26 |
A" |
130 |
125 |
0.36 |
|
|
|
27 |
A" |
45 |
43 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19717.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 18950.8 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.280 |
|
|
|
2 |
C |
0.282 |
|
|
|
3 |
O |
-0.312 |
|
|
|
4 |
O |
-0.215 |
|
|
|
5 |
C |
-0.109 |
|
|
|
6 |
H |
0.119 |
|
|
|
7 |
H |
0.112 |
|
|
|
8 |
H |
0.112 |
|
|
|
9 |
H |
0.105 |
|
|
|
10 |
H |
0.093 |
|
|
|
11 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.611 |
-0.925 |
0.000 |
1.857 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.473 |
4.459 |
0.000 |
y |
4.459 |
-26.527 |
0.000 |
z |
0.000 |
0.000 |
-29.124 |
|
Traceless |
| x | y | z |
x |
-4.648 |
4.459 |
0.000 |
y |
4.459 |
4.272 |
0.000 |
z |
0.000 |
0.000 |
0.376 |
|
Polar |
3z2-r2 | 0.752 |
x2-y2 | -5.946 |
xy | 4.459 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.524 |
0.472 |
0.000 |
y |
0.472 |
7.397 |
0.000 |
z |
0.000 |
0.000 |
4.981 |
<r2> (average value of r
2) Å
2
<r2> |
118.837 |
(<r2>)1/2 |
10.901 |