Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)
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' |
3124 |
3014 |
14.96 |
|
|
|
2 |
A' |
3119 |
3010 |
28.16 |
|
|
|
3 |
A' |
3034 |
2928 |
17.77 |
|
|
|
4 |
A' |
2384 |
2300 |
92.42 |
|
|
|
5 |
A' |
1491 |
1439 |
4.78 |
|
|
|
6 |
A' |
1490 |
1438 |
4.03 |
|
|
|
7 |
A' |
1333 |
1286 |
0.02 |
|
|
|
8 |
A' |
1016 |
981 |
29.22 |
|
|
|
9 |
A' |
964 |
930 |
29.24 |
|
|
|
10 |
A' |
716 |
691 |
1.11 |
|
|
|
11 |
A' |
654 |
631 |
1.57 |
|
|
|
12 |
A' |
245 |
236 |
0.05 |
|
|
|
13 |
A' |
190 |
184 |
0.24 |
|
|
|
14 |
A" |
3124 |
3015 |
7.23 |
|
|
|
15 |
A" |
3120 |
3011 |
0.00 |
|
|
|
16 |
A" |
3036 |
2930 |
19.12 |
|
|
|
17 |
A" |
1482 |
1430 |
5.33 |
|
|
|
18 |
A" |
1476 |
1424 |
2.31 |
|
|
|
19 |
A" |
1315 |
1269 |
0.20 |
|
|
|
20 |
A" |
1032 |
996 |
27.66 |
|
|
|
21 |
A" |
821 |
792 |
0.66 |
|
|
|
22 |
A" |
719 |
694 |
4.40 |
|
|
|
23 |
A" |
697 |
673 |
10.01 |
|
|
|
24 |
A" |
184 |
178 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18382.7 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17739.3 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 TPSSh/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.018 |
|
|
|
2 |
H |
0.047 |
|
|
|
3 |
C |
-0.466 |
|
|
|
4 |
C |
-0.466 |
|
|
|
5 |
H |
0.150 |
|
|
|
6 |
H |
0.150 |
|
|
|
7 |
H |
0.156 |
|
|
|
8 |
H |
0.156 |
|
|
|
9 |
H |
0.146 |
|
|
|
10 |
H |
0.146 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.464 |
1.373 |
0.000 |
1.449 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.081 |
-0.254 |
0.000 |
y |
-0.254 |
6.633 |
0.000 |
z |
0.000 |
0.000 |
7.776 |
<r2> (average value of r
2) Å
2
<r2> |
82.352 |
(<r2>)1/2 |
9.075 |