Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-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 |
3816 |
3672 |
41.17 |
58.18 |
0.14 |
0.24 |
2 |
A |
3156 |
3037 |
26.34 |
48.49 |
0.75 |
0.85 |
3 |
A |
3123 |
3006 |
25.37 |
81.93 |
0.36 |
0.53 |
4 |
A |
3085 |
2969 |
24.31 |
135.32 |
0.09 |
0.17 |
5 |
A |
3045 |
2930 |
39.92 |
130.53 |
0.12 |
0.21 |
6 |
A |
1486 |
1430 |
2.81 |
1.50 |
0.72 |
0.84 |
7 |
A |
1480 |
1424 |
5.87 |
7.22 |
0.75 |
0.85 |
8 |
A |
1425 |
1372 |
27.34 |
2.91 |
0.23 |
0.38 |
9 |
A |
1391 |
1339 |
17.19 |
2.00 |
0.74 |
0.85 |
10 |
A |
1369 |
1317 |
0.48 |
2.71 |
0.57 |
0.72 |
11 |
A |
1256 |
1209 |
10.38 |
4.21 |
0.68 |
0.81 |
12 |
A |
1218 |
1172 |
10.54 |
2.90 |
0.69 |
0.82 |
13 |
A |
1121 |
1079 |
8.25 |
3.14 |
0.16 |
0.27 |
14 |
A |
1104 |
1063 |
83.79 |
2.28 |
0.72 |
0.84 |
15 |
A |
1031 |
992 |
71.26 |
3.47 |
0.61 |
0.75 |
16 |
A |
895 |
862 |
17.17 |
6.09 |
0.22 |
0.36 |
17 |
A |
855 |
822 |
38.88 |
4.49 |
0.28 |
0.44 |
18 |
A |
514 |
495 |
10.28 |
0.75 |
0.70 |
0.82 |
19 |
A |
384 |
370 |
97.58 |
0.83 |
0.74 |
0.85 |
20 |
A |
312 |
301 |
27.19 |
0.39 |
0.36 |
0.53 |
21 |
A |
148 |
143 |
11.07 |
0.10 |
0.49 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 16108.4 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 15501.1 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.977 |
|
|
|
2 |
C |
0.964 |
|
|
|
3 |
O |
-0.504 |
|
|
|
4 |
F |
-0.494 |
|
|
|
5 |
H |
-0.272 |
|
|
|
6 |
H |
-0.259 |
|
|
|
7 |
H |
-0.251 |
|
|
|
8 |
H |
-0.269 |
|
|
|
9 |
H |
0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.453 |
1.506 |
0.241 |
1.592 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.914 |
-1.136 |
1.655 |
y |
-1.136 |
-21.435 |
-0.435 |
z |
1.655 |
-0.435 |
-24.103 |
|
Traceless |
| x | y | z |
x |
-7.145 |
-1.136 |
1.655 |
y |
-1.136 |
5.573 |
-0.435 |
z |
1.655 |
-0.435 |
1.572 |
|
Polar |
3z2-r2 | 3.144 |
x2-y2 | -8.479 |
xy | -1.136 |
xz | 1.655 |
yz | -0.435 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.189 |
-0.109 |
0.029 |
y |
-0.109 |
5.169 |
0.042 |
z |
0.029 |
0.042 |
4.695 |
<r2> (average value of r
2) Å
2
<r2> |
82.062 |
(<r2>)1/2 |
9.059 |