Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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 |
3854 |
3671 |
42.05 |
51.47 |
0.25 |
0.40 |
2 |
A |
3129 |
2981 |
41.06 |
60.46 |
0.75 |
0.85 |
3 |
A |
3109 |
2962 |
32.18 |
93.15 |
0.36 |
0.53 |
4 |
A |
3060 |
2915 |
28.82 |
121.52 |
0.13 |
0.23 |
5 |
A |
3006 |
2864 |
52.42 |
127.18 |
0.19 |
0.32 |
6 |
A |
1485 |
1415 |
0.24 |
1.98 |
0.73 |
0.85 |
7 |
A |
1482 |
1412 |
8.96 |
13.38 |
0.74 |
0.85 |
8 |
A |
1447 |
1378 |
44.47 |
4.70 |
0.47 |
0.64 |
9 |
A |
1411 |
1344 |
21.73 |
6.20 |
0.74 |
0.85 |
10 |
A |
1386 |
1320 |
0.77 |
4.65 |
0.75 |
0.86 |
11 |
A |
1269 |
1208 |
10.40 |
9.34 |
0.70 |
0.82 |
12 |
A |
1237 |
1179 |
9.66 |
6.88 |
0.75 |
0.86 |
13 |
A |
1153 |
1099 |
62.54 |
3.14 |
0.59 |
0.74 |
14 |
A |
1120 |
1067 |
41.71 |
1.99 |
0.61 |
0.76 |
15 |
A |
1075 |
1024 |
64.13 |
2.21 |
0.69 |
0.82 |
16 |
A |
914 |
871 |
13.88 |
5.68 |
0.34 |
0.50 |
17 |
A |
877 |
836 |
33.43 |
3.79 |
0.46 |
0.63 |
18 |
A |
527 |
502 |
9.14 |
1.19 |
0.74 |
0.85 |
19 |
A |
428 |
408 |
120.79 |
2.70 |
0.75 |
0.86 |
20 |
A |
321 |
306 |
13.80 |
0.36 |
0.62 |
0.76 |
21 |
A |
152 |
145 |
11.55 |
0.04 |
0.26 |
0.41 |
Unscaled Zero Point Vibrational Energy (zpe) 16221.8 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 15452.9 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.077 |
|
|
|
2 |
C |
0.168 |
|
|
|
3 |
O |
-0.287 |
|
|
|
4 |
F |
-0.269 |
|
|
|
5 |
H |
0.044 |
|
|
|
6 |
H |
0.033 |
|
|
|
7 |
H |
0.035 |
|
|
|
8 |
H |
0.044 |
|
|
|
9 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.528 |
1.256 |
0.189 |
1.376 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.486 |
-0.913 |
1.356 |
y |
-0.913 |
-20.586 |
-0.427 |
z |
1.356 |
-0.427 |
-23.176 |
|
Traceless |
| x | y | z |
x |
-6.605 |
-0.913 |
1.356 |
y |
-0.913 |
5.245 |
-0.427 |
z |
1.356 |
-0.427 |
1.360 |
|
Polar |
3z2-r2 | 2.720 |
x2-y2 | -7.900 |
xy | -0.913 |
xz | 1.356 |
yz | -0.427 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.994 |
-0.075 |
0.024 |
y |
-0.075 |
4.180 |
0.037 |
z |
0.024 |
0.037 |
3.731 |
<r2> (average value of r
2) Å
2
<r2> |
79.919 |
(<r2>)1/2 |
8.940 |