Vibrational Frequencies calculated at B1B95/6-31G
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' |
3332 |
3178 |
4.09 |
38.37 |
0.69 |
0.82 |
2 |
A' |
3283 |
3131 |
8.17 |
108.65 |
0.27 |
0.42 |
3 |
A' |
3229 |
3080 |
0.58 |
61.13 |
0.14 |
0.24 |
4 |
A' |
1757 |
1676 |
75.50 |
14.13 |
0.10 |
0.18 |
5 |
A' |
1458 |
1391 |
2.94 |
6.50 |
0.52 |
0.68 |
6 |
A' |
1360 |
1297 |
0.10 |
15.80 |
0.59 |
0.74 |
7 |
A' |
1170 |
1116 |
70.70 |
2.84 |
0.29 |
0.45 |
8 |
A' |
940 |
896 |
33.48 |
5.36 |
0.38 |
0.55 |
9 |
A' |
475 |
453 |
4.48 |
2.22 |
0.68 |
0.81 |
10 |
A" |
999 |
953 |
31.93 |
1.14 |
0.75 |
0.86 |
11 |
A" |
955 |
911 |
77.40 |
1.43 |
0.75 |
0.86 |
12 |
A" |
729 |
696 |
0.92 |
9.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9843.6 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 9387.9 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.175 |
|
|
|
2 |
C |
-0.363 |
|
|
|
3 |
F |
-0.332 |
|
|
|
4 |
H |
0.172 |
|
|
|
5 |
H |
0.180 |
|
|
|
6 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.522 |
1.026 |
0.000 |
1.836 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.441 |
-0.975 |
0.000 |
y |
-0.975 |
-15.158 |
0.000 |
z |
0.000 |
0.000 |
-18.556 |
|
Traceless |
| x | y | z |
x |
-0.584 |
-0.975 |
0.000 |
y |
-0.975 |
2.840 |
0.000 |
z |
0.000 |
0.000 |
-2.256 |
|
Polar |
3z2-r2 | -4.513 |
x2-y2 | -2.283 |
xy | -0.975 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.366 |
-0.446 |
0.000 |
y |
-0.446 |
3.057 |
0.000 |
z |
0.000 |
0.000 |
1.206 |
<r2> (average value of r
2) Å
2
<r2> |
43.535 |
(<r2>)1/2 |
6.598 |