Vibrational Frequencies calculated at TPSSh/STO-3G
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 |
3408 |
3408 |
71.14 |
24.58 |
0.15 |
0.26 |
2 |
A |
3376 |
3376 |
9.87 |
32.79 |
0.75 |
0.86 |
3 |
A |
3347 |
3347 |
9.77 |
36.64 |
0.60 |
0.75 |
4 |
A |
3264 |
3264 |
7.55 |
38.45 |
0.16 |
0.27 |
5 |
A |
3236 |
3236 |
23.33 |
46.14 |
0.13 |
0.23 |
6 |
A |
1755 |
1755 |
82.40 |
7.81 |
0.58 |
0.73 |
7 |
A |
1685 |
1685 |
1.87 |
15.72 |
0.73 |
0.85 |
8 |
A |
1646 |
1646 |
2.90 |
12.00 |
0.75 |
0.86 |
9 |
A |
1445 |
1445 |
2.94 |
4.35 |
0.66 |
0.80 |
10 |
A |
1410 |
1410 |
3.41 |
3.90 |
0.74 |
0.85 |
11 |
A |
1296 |
1296 |
6.58 |
11.54 |
0.75 |
0.86 |
12 |
A |
1275 |
1275 |
3.77 |
9.47 |
0.75 |
0.86 |
13 |
A |
1180 |
1180 |
3.77 |
1.18 |
0.33 |
0.49 |
14 |
A |
1167 |
1167 |
3.55 |
0.97 |
0.65 |
0.79 |
15 |
A |
1117 |
1117 |
15.92 |
2.34 |
0.56 |
0.72 |
16 |
A |
954 |
954 |
2.42 |
9.77 |
0.27 |
0.43 |
17 |
A |
876 |
876 |
1.53 |
0.84 |
0.74 |
0.85 |
18 |
A |
678 |
678 |
54.75 |
3.24 |
0.74 |
0.85 |
19 |
A |
640 |
640 |
5.03 |
2.78 |
0.74 |
0.85 |
20 |
A |
448 |
448 |
14.28 |
0.29 |
0.49 |
0.66 |
21 |
A |
96 |
96 |
1.32 |
0.07 |
0.71 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 17149.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17149.5 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 TPSSh/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.056 |
|
|
|
2 |
C |
-0.037 |
|
|
|
3 |
O |
-0.263 |
|
|
|
4 |
F |
-0.074 |
|
|
|
5 |
H |
0.065 |
|
|
|
6 |
H |
0.056 |
|
|
|
7 |
H |
0.076 |
|
|
|
8 |
H |
0.076 |
|
|
|
9 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.667 |
1.242 |
0.077 |
2.080 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.367 |
0.051 |
-0.020 |
y |
0.051 |
2.574 |
0.018 |
z |
-0.020 |
0.018 |
1.683 |
<r2> (average value of r
2) Å
2
<r2> |
76.703 |
(<r2>)1/2 |
8.758 |