Vibrational Frequencies calculated at B97D3/TZVP
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' |
3094 |
3049 |
17.30 |
43.89 |
0.74 |
0.85 |
2 |
A' |
3008 |
2964 |
10.29 |
210.44 |
0.03 |
0.05 |
3 |
A' |
3006 |
2962 |
41.93 |
49.27 |
0.70 |
0.82 |
4 |
A' |
1460 |
1439 |
4.27 |
8.17 |
0.75 |
0.86 |
5 |
A' |
1401 |
1381 |
59.09 |
2.42 |
0.67 |
0.80 |
6 |
A' |
1361 |
1342 |
9.02 |
1.55 |
0.72 |
0.83 |
7 |
A' |
1134 |
1118 |
26.12 |
1.49 |
0.02 |
0.04 |
8 |
A' |
1091 |
1076 |
122.95 |
3.61 |
0.75 |
0.85 |
9 |
A' |
845 |
833 |
10.44 |
6.21 |
0.22 |
0.36 |
10 |
A' |
554 |
546 |
5.91 |
1.24 |
0.42 |
0.60 |
11 |
A' |
454 |
448 |
11.05 |
1.33 |
0.67 |
0.80 |
12 |
A" |
3087 |
3042 |
12.59 |
55.80 |
0.75 |
0.86 |
13 |
A" |
1460 |
1439 |
0.94 |
6.87 |
0.75 |
0.86 |
14 |
A" |
1361 |
1341 |
21.07 |
8.34 |
0.75 |
0.86 |
15 |
A" |
1101 |
1085 |
121.08 |
2.13 |
0.75 |
0.86 |
16 |
A" |
899 |
886 |
114.59 |
4.43 |
0.75 |
0.86 |
17 |
A" |
379 |
373 |
0.25 |
0.49 |
0.75 |
0.86 |
18 |
A" |
236 |
233 |
0.05 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12965.0 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12778.3 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 B97D3/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.234 |
|
|
|
2 |
C |
-0.307 |
|
|
|
3 |
H |
0.086 |
|
|
|
4 |
F |
-0.194 |
|
|
|
5 |
F |
-0.194 |
|
|
|
6 |
H |
0.131 |
|
|
|
7 |
H |
0.122 |
|
|
|
8 |
H |
0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.379 |
2.293 |
0.000 |
2.324 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.577 |
0.484 |
0.000 |
y |
0.484 |
-22.993 |
0.000 |
z |
0.000 |
0.000 |
-25.556 |
|
Traceless |
| x | y | z |
x |
2.697 |
0.484 |
0.000 |
y |
0.484 |
0.574 |
0.000 |
z |
0.000 |
0.000 |
-3.271 |
|
Polar |
3z2-r2 | -6.542 |
x2-y2 | 1.416 |
xy | 0.484 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.984 |
-0.122 |
0.000 |
y |
-0.122 |
4.041 |
0.000 |
z |
0.000 |
0.000 |
4.051 |
<r2> (average value of r
2) Å
2
<r2> |
73.231 |
(<r2>)1/2 |
8.557 |