Vibrational Frequencies calculated at B3LYP/SDD
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 |
3684 |
3542 |
14.01 |
66.01 |
0.27 |
0.42 |
2 |
A |
3174 |
3052 |
36.89 |
44.94 |
0.75 |
0.86 |
3 |
A |
3144 |
3022 |
33.74 |
82.21 |
0.33 |
0.50 |
4 |
A |
3095 |
2976 |
31.27 |
119.83 |
0.11 |
0.21 |
5 |
A |
3051 |
2933 |
49.70 |
111.32 |
0.13 |
0.23 |
6 |
A |
1501 |
1443 |
2.92 |
4.68 |
0.72 |
0.83 |
7 |
A |
1497 |
1439 |
10.24 |
10.03 |
0.75 |
0.86 |
8 |
A |
1425 |
1370 |
15.90 |
3.79 |
0.74 |
0.85 |
9 |
A |
1410 |
1356 |
4.48 |
2.97 |
0.75 |
0.85 |
10 |
A |
1364 |
1311 |
9.77 |
16.02 |
0.75 |
0.86 |
11 |
A |
1234 |
1187 |
21.11 |
8.51 |
0.68 |
0.81 |
12 |
A |
1206 |
1159 |
11.75 |
9.20 |
0.75 |
0.86 |
13 |
A |
1118 |
1075 |
2.19 |
3.32 |
0.27 |
0.43 |
14 |
A |
1078 |
1036 |
69.66 |
6.17 |
0.61 |
0.76 |
15 |
A |
1002 |
963 |
59.83 |
2.38 |
0.57 |
0.73 |
16 |
A |
887 |
852 |
20.09 |
9.54 |
0.37 |
0.54 |
17 |
A |
839 |
806 |
41.82 |
8.13 |
0.23 |
0.37 |
18 |
A |
498 |
479 |
7.98 |
2.20 |
0.75 |
0.86 |
19 |
A |
415 |
399 |
195.51 |
5.22 |
0.73 |
0.85 |
20 |
A |
314 |
302 |
14.27 |
0.49 |
0.45 |
0.62 |
21 |
A |
135 |
130 |
16.28 |
0.09 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 16035.8 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 15415.3 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 B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.239 |
|
|
|
2 |
C |
-0.142 |
|
|
|
3 |
O |
-0.477 |
|
|
|
4 |
F |
-0.294 |
|
|
|
5 |
H |
0.200 |
|
|
|
6 |
H |
0.199 |
|
|
|
7 |
H |
0.186 |
|
|
|
8 |
H |
0.210 |
|
|
|
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 |
|
-0.576 |
1.843 |
0.244 |
1.947 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.046 |
-1.801 |
2.163 |
y |
-1.801 |
-20.075 |
-0.310 |
z |
2.163 |
-0.310 |
-23.213 |
|
Traceless |
| x | y | z |
x |
-9.402 |
-1.801 |
2.163 |
y |
-1.801 |
7.055 |
-0.310 |
z |
2.163 |
-0.310 |
2.347 |
|
Polar |
3z2-r2 | 4.695 |
x2-y2 | -10.971 |
xy | -1.801 |
xz | 2.163 |
yz | -0.310 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.769 |
0.004 |
-0.093 |
y |
0.004 |
4.036 |
0.004 |
z |
-0.093 |
0.004 |
3.254 |
<r2> (average value of r
2) Å
2
<r2> |
84.104 |
(<r2>)1/2 |
9.171 |