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 |
3281 |
3154 |
0.18 |
|
|
|
2 |
A |
3187 |
3063 |
1.11 |
|
|
|
3 |
A |
3159 |
3036 |
0.00 |
|
|
|
4 |
A |
3103 |
2982 |
1.66 |
|
|
|
5 |
A |
1989 |
1911 |
394.89 |
|
|
|
6 |
A |
1789 |
1719 |
315.42 |
|
|
|
7 |
A |
1434 |
1378 |
11.39 |
|
|
|
8 |
A |
1412 |
1357 |
6.46 |
|
|
|
9 |
A |
1292 |
1242 |
88.37 |
|
|
|
10 |
A |
1205 |
1159 |
0.82 |
|
|
|
11 |
A |
1117 |
1073 |
1.27 |
|
|
|
12 |
A |
1044 |
1003 |
155.30 |
|
|
|
13 |
A |
1008 |
969 |
16.53 |
|
|
|
14 |
A |
984 |
946 |
4.42 |
|
|
|
15 |
A |
920 |
885 |
149.03 |
|
|
|
16 |
A |
870 |
836 |
56.54 |
|
|
|
17 |
A |
833 |
801 |
14.45 |
|
|
|
18 |
A |
741 |
713 |
0.21 |
|
|
|
19 |
A |
685 |
658 |
0.61 |
|
|
|
20 |
A |
537 |
516 |
3.05 |
|
|
|
21 |
A |
516 |
495 |
5.83 |
|
|
|
22 |
A |
463 |
445 |
4.33 |
|
|
|
23 |
A |
322 |
310 |
0.83 |
|
|
|
24 |
A |
135 |
130 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16012.0 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 15389.2 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 |
-0.336 |
|
|
|
2 |
H |
0.134 |
|
|
|
3 |
H |
0.131 |
|
|
|
4 |
O |
-0.169 |
|
|
|
5 |
C |
0.253 |
|
|
|
6 |
O |
-0.224 |
|
|
|
7 |
C |
-0.232 |
|
|
|
8 |
H |
0.128 |
|
|
|
9 |
H |
0.128 |
|
|
|
10 |
C |
0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.601 |
2.251 |
0.001 |
3.439 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.582 |
1.123 |
0.003 |
y |
1.123 |
-32.489 |
0.000 |
z |
0.003 |
0.000 |
-33.920 |
|
Traceless |
| x | y | z |
x |
-5.377 |
1.123 |
0.003 |
y |
1.123 |
3.762 |
0.000 |
z |
0.003 |
0.000 |
1.615 |
|
Polar |
3z2-r2 | 3.230 |
x2-y2 | -6.093 |
xy | 1.123 |
xz | 0.003 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.870 |
0.318 |
0.000 |
y |
0.318 |
6.455 |
0.000 |
z |
0.000 |
0.000 |
4.618 |
<r2> (average value of r
2) Å
2
<r2> |
144.317 |
(<r2>)1/2 |
12.013 |