Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
3239 |
2943 |
71.04 |
62.69 |
0.47 |
0.64 |
2 |
A' |
3233 |
2937 |
61.30 |
74.56 |
0.75 |
0.86 |
3 |
A' |
3180 |
2890 |
15.46 |
167.69 |
0.26 |
0.41 |
4 |
A' |
3167 |
2877 |
14.39 |
242.85 |
0.00 |
0.01 |
5 |
A' |
1626 |
1478 |
5.50 |
0.84 |
0.71 |
0.83 |
6 |
A' |
1606 |
1460 |
5.40 |
4.86 |
0.75 |
0.86 |
7 |
A' |
1546 |
1405 |
19.55 |
1.77 |
0.45 |
0.62 |
8 |
A' |
1499 |
1362 |
12.71 |
4.16 |
0.57 |
0.73 |
9 |
A' |
1297 |
1178 |
10.75 |
2.77 |
0.13 |
0.23 |
10 |
A' |
1261 |
1145 |
66.17 |
2.09 |
0.74 |
0.85 |
11 |
A' |
1041 |
946 |
62.50 |
5.43 |
0.61 |
0.75 |
12 |
A' |
876 |
796 |
9.83 |
11.04 |
0.10 |
0.17 |
13 |
A' |
513 |
466 |
3.74 |
0.54 |
0.07 |
0.13 |
14 |
A' |
376 |
342 |
0.93 |
0.25 |
0.43 |
0.60 |
15 |
A' |
275 |
250 |
0.15 |
0.01 |
0.66 |
0.80 |
16 |
A" |
3233 |
2938 |
27.97 |
50.33 |
0.75 |
0.86 |
17 |
A" |
3222 |
2927 |
0.28 |
7.32 |
0.75 |
0.86 |
18 |
A" |
3161 |
2872 |
18.88 |
1.52 |
0.75 |
0.86 |
19 |
A" |
1603 |
1457 |
0.02 |
5.39 |
0.75 |
0.86 |
20 |
A" |
1597 |
1451 |
0.01 |
4.01 |
0.75 |
0.86 |
21 |
A" |
1544 |
1403 |
23.22 |
0.42 |
0.75 |
0.86 |
22 |
A" |
1493 |
1357 |
2.62 |
1.09 |
0.75 |
0.86 |
23 |
A" |
1243 |
1129 |
15.45 |
3.81 |
0.75 |
0.86 |
24 |
A" |
1013 |
920 |
0.03 |
1.69 |
0.75 |
0.86 |
25 |
A" |
1003 |
911 |
0.19 |
0.76 |
0.75 |
0.86 |
26 |
A" |
443 |
403 |
8.01 |
0.70 |
0.75 |
0.86 |
27 |
A" |
229 |
208 |
0.01 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 22259.2 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 20224.7 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.518 |
|
|
|
2 |
F |
-0.595 |
|
|
|
3 |
H |
0.109 |
|
|
|
4 |
C |
-0.410 |
|
|
|
5 |
C |
-0.410 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.138 |
|
|
|
8 |
H |
0.118 |
|
|
|
9 |
H |
0.118 |
|
|
|
10 |
H |
0.138 |
|
|
|
11 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.610 |
-1.261 |
0.000 |
2.045 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.195 |
1.802 |
0.000 |
y |
1.802 |
-26.663 |
0.000 |
z |
0.000 |
0.000 |
-24.741 |
|
Traceless |
| x | y | z |
x |
-0.493 |
1.802 |
0.000 |
y |
1.802 |
-1.195 |
0.000 |
z |
0.000 |
0.000 |
1.687 |
|
Polar |
3z2-r2 | 3.375 |
x2-y2 | 0.468 |
xy | 1.802 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.268 |
-0.084 |
0.000 |
y |
-0.084 |
5.373 |
0.000 |
z |
0.000 |
0.000 |
5.939 |
<r2> (average value of r
2) Å
2
<r2> |
84.898 |
(<r2>)1/2 |
9.214 |