Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3677 |
3635 |
20.27 |
|
|
|
2 |
A' |
3183 |
3146 |
7.45 |
|
|
|
3 |
A' |
3084 |
3049 |
3.38 |
|
|
|
4 |
A' |
3082 |
3047 |
13.43 |
|
|
|
5 |
A' |
2975 |
2941 |
16.78 |
|
|
|
6 |
A' |
1668 |
1649 |
147.09 |
|
|
|
7 |
A' |
1442 |
1426 |
10.92 |
|
|
|
8 |
A' |
1405 |
1389 |
1.66 |
|
|
|
9 |
A' |
1366 |
1350 |
33.32 |
|
|
|
10 |
A' |
1322 |
1307 |
13.78 |
|
|
|
11 |
A' |
1166 |
1153 |
141.14 |
|
|
|
12 |
A' |
986 |
975 |
31.73 |
|
|
|
13 |
A' |
947 |
936 |
12.78 |
|
|
|
14 |
A' |
847 |
838 |
5.62 |
|
|
|
15 |
A' |
469 |
464 |
18.26 |
|
|
|
16 |
A' |
402 |
398 |
1.46 |
|
|
|
17 |
A" |
3031 |
2996 |
10.41 |
|
|
|
18 |
A" |
1424 |
1408 |
10.55 |
|
|
|
19 |
A" |
1035 |
1023 |
0.13 |
|
|
|
20 |
A" |
756 |
748 |
74.00 |
|
|
|
21 |
A" |
697 |
689 |
1.04 |
|
|
|
22 |
A" |
487 |
482 |
0.54 |
|
|
|
23 |
A" |
444 |
439 |
106.38 |
|
|
|
24 |
A" |
180 |
178 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18037.1 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 17831.5 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 PBEPBEultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.411 |
|
|
|
2 |
C |
0.084 |
|
|
|
3 |
C |
-0.310 |
|
|
|
4 |
O |
-0.255 |
|
|
|
5 |
H |
0.132 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.139 |
|
|
|
8 |
H |
0.122 |
|
|
|
9 |
H |
0.095 |
|
|
|
10 |
H |
0.266 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.084 |
0.548 |
0.000 |
0.555 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.503 |
-3.383 |
0.000 |
y |
-3.383 |
-24.918 |
0.000 |
z |
0.000 |
0.000 |
-27.469 |
|
Traceless |
| x | y | z |
x |
3.690 |
-3.383 |
0.000 |
y |
-3.383 |
0.068 |
0.000 |
z |
0.000 |
0.000 |
-3.758 |
|
Polar |
3z2-r2 | -7.516 |
x2-y2 | 2.415 |
xy | -3.383 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.309 |
0.301 |
0.000 |
y |
0.301 |
8.066 |
0.000 |
z |
0.000 |
0.000 |
4.459 |
<r2> (average value of r
2) Å
2
<r2> |
81.243 |
(<r2>)1/2 |
9.014 |