Vibrational Frequencies calculated at PBEPBEultrafine/6-31G(2df,p)
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 |
3682 |
3645 |
22.02 |
49.71 |
0.20 |
0.34 |
2 |
A |
3016 |
2984 |
39.63 |
57.09 |
0.48 |
0.65 |
3 |
A |
3009 |
2978 |
33.04 |
82.70 |
0.47 |
0.64 |
4 |
A |
2954 |
2923 |
33.82 |
103.86 |
0.13 |
0.23 |
5 |
A |
2903 |
2873 |
50.26 |
113.32 |
0.21 |
0.35 |
6 |
A |
1448 |
1434 |
3.53 |
3.92 |
0.72 |
0.83 |
7 |
A |
1441 |
1426 |
2.56 |
12.02 |
0.73 |
0.84 |
8 |
A |
1392 |
1377 |
49.17 |
7.09 |
0.64 |
0.78 |
9 |
A |
1364 |
1350 |
11.94 |
5.97 |
0.74 |
0.85 |
10 |
A |
1338 |
1324 |
0.10 |
5.79 |
0.75 |
0.86 |
11 |
A |
1226 |
1213 |
6.53 |
9.89 |
0.72 |
0.84 |
12 |
A |
1193 |
1180 |
12.44 |
7.11 |
0.75 |
0.86 |
13 |
A |
1104 |
1093 |
15.50 |
1.85 |
0.22 |
0.36 |
14 |
A |
1066 |
1055 |
78.97 |
2.94 |
0.74 |
0.85 |
15 |
A |
1035 |
1024 |
51.65 |
1.46 |
0.46 |
0.63 |
16 |
A |
876 |
867 |
13.20 |
6.46 |
0.34 |
0.51 |
17 |
A |
846 |
837 |
23.11 |
3.85 |
0.48 |
0.64 |
18 |
A |
508 |
502 |
6.19 |
1.00 |
0.73 |
0.84 |
19 |
A |
433 |
428 |
105.09 |
2.43 |
0.75 |
0.86 |
20 |
A |
310 |
306 |
5.67 |
0.21 |
0.57 |
0.72 |
21 |
A |
161 |
159 |
9.81 |
0.03 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 15650.9 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15489.7 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.105 |
|
|
|
2 |
C |
-0.108 |
|
|
|
3 |
O |
-0.391 |
|
|
|
4 |
F |
-0.141 |
|
|
|
5 |
H |
0.123 |
|
|
|
6 |
H |
0.106 |
|
|
|
7 |
H |
0.112 |
|
|
|
8 |
H |
0.120 |
|
|
|
9 |
H |
0.284 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.668 |
1.099 |
0.141 |
1.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.872 |
-0.478 |
1.107 |
y |
-0.478 |
-20.993 |
-0.348 |
z |
1.107 |
-0.348 |
-23.311 |
|
Traceless |
| x | y | z |
x |
-5.721 |
-0.478 |
1.107 |
y |
-0.478 |
4.599 |
-0.348 |
z |
1.107 |
-0.348 |
1.121 |
|
Polar |
3z2-r2 | 2.242 |
x2-y2 | -6.880 |
xy | -0.478 |
xz | 1.107 |
yz | -0.348 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.503 |
-0.115 |
0.035 |
y |
-0.115 |
4.580 |
0.054 |
z |
0.035 |
0.054 |
4.068 |
<r2> (average value of r
2) Å
2
<r2> |
79.610 |
(<r2>)1/2 |
8.922 |