Vibrational Frequencies calculated at wB97X-D/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 |
3903 |
3903 |
35.59 |
46.05 |
0.23 |
0.38 |
2 |
A |
3111 |
3111 |
44.73 |
45.91 |
0.66 |
0.79 |
3 |
A |
3103 |
3103 |
30.37 |
82.42 |
0.42 |
0.59 |
4 |
A |
3047 |
3047 |
31.02 |
99.66 |
0.13 |
0.23 |
5 |
A |
3006 |
3006 |
46.23 |
103.20 |
0.20 |
0.33 |
6 |
A |
1512 |
1512 |
2.90 |
4.13 |
0.72 |
0.84 |
7 |
A |
1505 |
1505 |
3.05 |
10.63 |
0.74 |
0.85 |
8 |
A |
1450 |
1450 |
35.78 |
3.92 |
0.54 |
0.70 |
9 |
A |
1421 |
1421 |
25.46 |
4.23 |
0.74 |
0.85 |
10 |
A |
1398 |
1398 |
1.87 |
6.72 |
0.75 |
0.86 |
11 |
A |
1284 |
1284 |
7.71 |
8.91 |
0.71 |
0.83 |
12 |
A |
1242 |
1242 |
13.73 |
6.11 |
0.75 |
0.86 |
13 |
A |
1160 |
1160 |
42.45 |
2.56 |
0.31 |
0.47 |
14 |
A |
1123 |
1123 |
58.99 |
2.79 |
0.73 |
0.85 |
15 |
A |
1091 |
1091 |
64.12 |
1.49 |
0.57 |
0.72 |
16 |
A |
912 |
912 |
10.94 |
5.39 |
0.34 |
0.50 |
17 |
A |
881 |
881 |
26.70 |
4.55 |
0.37 |
0.54 |
18 |
A |
528 |
528 |
8.95 |
0.85 |
0.73 |
0.84 |
19 |
A |
408 |
408 |
110.19 |
1.93 |
0.74 |
0.85 |
20 |
A |
317 |
317 |
16.33 |
0.31 |
0.57 |
0.72 |
21 |
A |
153 |
153 |
11.11 |
0.03 |
0.46 |
0.63 |
Unscaled Zero Point Vibrational Energy (zpe) 16277.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16277.2 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 wB97X-D/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.098 |
|
|
|
2 |
C |
-0.082 |
|
|
|
3 |
O |
-0.450 |
|
|
|
4 |
F |
-0.189 |
|
|
|
5 |
H |
0.135 |
|
|
|
6 |
H |
0.118 |
|
|
|
7 |
H |
0.123 |
|
|
|
8 |
H |
0.132 |
|
|
|
9 |
H |
0.311 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.618 |
1.154 |
0.203 |
1.325 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.108 |
-0.786 |
1.312 |
y |
-0.786 |
-20.577 |
-0.403 |
z |
1.312 |
-0.403 |
-23.059 |
|
Traceless |
| x | y | z |
x |
-6.291 |
-0.786 |
1.312 |
y |
-0.786 |
5.007 |
-0.403 |
z |
1.312 |
-0.403 |
1.284 |
|
Polar |
3z2-r2 | 2.568 |
x2-y2 | -7.532 |
xy | -0.786 |
xz | 1.312 |
yz | -0.403 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.217 |
-0.084 |
0.014 |
y |
-0.084 |
4.355 |
0.037 |
z |
0.014 |
0.037 |
3.927 |
<r2> (average value of r
2) Å
2
<r2> |
79.405 |
(<r2>)1/2 |
8.911 |