Vibrational Frequencies calculated at B2PLYP/cc-pVTZ
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 |
3829 |
3673 |
38.89 |
53.02 |
0.21 |
0.34 |
2 |
A |
3131 |
3004 |
34.77 |
48.84 |
0.74 |
0.85 |
3 |
A |
3109 |
2983 |
28.97 |
87.94 |
0.33 |
0.50 |
4 |
A |
3069 |
2944 |
26.20 |
120.73 |
0.12 |
0.21 |
5 |
A |
3029 |
2906 |
41.11 |
126.28 |
0.15 |
0.27 |
6 |
A |
1513 |
1452 |
3.19 |
3.57 |
0.75 |
0.86 |
7 |
A |
1507 |
1446 |
3.03 |
7.63 |
0.74 |
0.85 |
8 |
A |
1441 |
1383 |
25.95 |
3.14 |
0.28 |
0.43 |
9 |
A |
1418 |
1360 |
18.91 |
1.56 |
0.75 |
0.86 |
10 |
A |
1395 |
1338 |
4.62 |
6.01 |
0.75 |
0.85 |
11 |
A |
1280 |
1228 |
8.90 |
6.28 |
0.68 |
0.81 |
12 |
A |
1233 |
1183 |
15.76 |
3.91 |
0.75 |
0.86 |
13 |
A |
1138 |
1091 |
5.96 |
2.24 |
0.29 |
0.45 |
14 |
A |
1109 |
1064 |
87.50 |
3.13 |
0.75 |
0.86 |
15 |
A |
1058 |
1015 |
68.02 |
2.09 |
0.65 |
0.79 |
16 |
A |
904 |
867 |
16.39 |
4.95 |
0.31 |
0.47 |
17 |
A |
870 |
835 |
34.30 |
4.29 |
0.34 |
0.51 |
18 |
A |
521 |
500 |
10.05 |
0.95 |
0.73 |
0.85 |
19 |
A |
390 |
374 |
103.28 |
1.85 |
0.74 |
0.85 |
20 |
A |
316 |
303 |
24.61 |
0.46 |
0.57 |
0.73 |
21 |
A |
151 |
145 |
11.28 |
0.06 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 16205.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15547.2 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.001 |
|
|
|
2 |
C |
0.092 |
|
|
|
3 |
O |
-0.358 |
|
|
|
4 |
F |
-0.262 |
|
|
|
5 |
H |
0.094 |
|
|
|
6 |
H |
0.074 |
|
|
|
7 |
H |
0.071 |
|
|
|
8 |
H |
0.075 |
|
|
|
9 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.483 |
1.302 |
0.238 |
1.409 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.152 |
-1.054 |
1.484 |
y |
-1.054 |
-21.019 |
-0.438 |
z |
1.484 |
-0.438 |
-23.680 |
|
Traceless |
| x | y | z |
x |
-6.802 |
-1.054 |
1.484 |
y |
-1.054 |
5.397 |
-0.438 |
z |
1.484 |
-0.438 |
1.405 |
|
Polar |
3z2-r2 | 2.811 |
x2-y2 | -8.133 |
xy | -1.054 |
xz | 1.484 |
yz | -0.438 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.567 |
-0.095 |
0.036 |
y |
-0.095 |
4.646 |
0.028 |
z |
0.036 |
0.028 |
4.162 |
<r2> (average value of r
2) Å
2
<r2> |
80.802 |
(<r2>)1/2 |
8.989 |