Vibrational Frequencies calculated at wB97X-D/3-21G
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 |
3585 |
3585 |
8.91 |
58.27 |
0.26 |
0.41 |
2 |
A |
3169 |
3169 |
33.76 |
56.12 |
0.49 |
0.66 |
3 |
A |
3162 |
3162 |
23.20 |
77.12 |
0.49 |
0.66 |
4 |
A |
3106 |
3106 |
23.62 |
92.21 |
0.16 |
0.28 |
5 |
A |
3053 |
3053 |
41.48 |
102.58 |
0.24 |
0.39 |
6 |
A |
1574 |
1574 |
2.87 |
7.80 |
0.73 |
0.85 |
7 |
A |
1570 |
1570 |
2.76 |
17.19 |
0.74 |
0.85 |
8 |
A |
1455 |
1455 |
4.76 |
3.26 |
0.72 |
0.84 |
9 |
A |
1444 |
1444 |
31.98 |
6.85 |
0.68 |
0.81 |
10 |
A |
1427 |
1427 |
19.04 |
16.47 |
0.75 |
0.86 |
11 |
A |
1285 |
1285 |
10.41 |
12.94 |
0.72 |
0.84 |
12 |
A |
1262 |
1262 |
18.32 |
11.53 |
0.75 |
0.86 |
13 |
A |
1147 |
1147 |
1.39 |
2.85 |
0.49 |
0.66 |
14 |
A |
1081 |
1081 |
50.79 |
6.07 |
0.71 |
0.83 |
15 |
A |
1043 |
1043 |
47.50 |
0.84 |
0.59 |
0.74 |
16 |
A |
914 |
914 |
10.42 |
5.70 |
0.43 |
0.60 |
17 |
A |
888 |
888 |
31.20 |
7.15 |
0.29 |
0.44 |
18 |
A |
519 |
519 |
12.99 |
3.57 |
0.75 |
0.86 |
19 |
A |
494 |
494 |
175.57 |
3.64 |
0.74 |
0.85 |
20 |
A |
307 |
307 |
3.14 |
0.18 |
0.61 |
0.76 |
21 |
A |
145 |
145 |
18.38 |
0.11 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 16314.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16314.2 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.207 |
|
|
|
2 |
C |
-0.135 |
|
|
|
3 |
O |
-0.576 |
|
|
|
4 |
F |
-0.316 |
|
|
|
5 |
H |
0.230 |
|
|
|
6 |
H |
0.209 |
|
|
|
7 |
H |
0.209 |
|
|
|
8 |
H |
0.228 |
|
|
|
9 |
H |
0.357 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.970 |
1.663 |
0.194 |
1.935 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.046 |
-0.474 |
1.512 |
y |
-0.474 |
-20.405 |
-0.406 |
z |
1.512 |
-0.406 |
-22.983 |
|
Traceless |
| x | y | z |
x |
-7.352 |
-0.474 |
1.512 |
y |
-0.474 |
5.609 |
-0.406 |
z |
1.512 |
-0.406 |
1.743 |
|
Polar |
3z2-r2 | 3.486 |
x2-y2 | -8.641 |
xy | -0.474 |
xz | 1.512 |
yz | -0.406 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.457 |
-0.044 |
-0.071 |
y |
-0.044 |
3.878 |
0.044 |
z |
-0.071 |
0.044 |
3.197 |
<r2> (average value of r
2) Å
2
<r2> |
79.337 |
(<r2>)1/2 |
8.907 |