Vibrational Frequencies calculated at wB97X-D/6-31G**
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' |
3170 |
3170 |
11.89 |
|
|
|
2 |
A' |
3160 |
3160 |
25.36 |
|
|
|
3 |
A' |
3068 |
3068 |
17.21 |
|
|
|
4 |
A' |
2383 |
2383 |
109.25 |
|
|
|
5 |
A' |
1506 |
1506 |
5.45 |
|
|
|
6 |
A' |
1501 |
1501 |
12.97 |
|
|
|
7 |
A' |
1367 |
1367 |
2.25 |
|
|
|
8 |
A' |
1039 |
1039 |
37.52 |
|
|
|
9 |
A' |
990 |
990 |
33.50 |
|
|
|
10 |
A' |
744 |
744 |
1.81 |
|
|
|
11 |
A' |
675 |
675 |
1.62 |
|
|
|
12 |
A' |
268 |
268 |
0.24 |
|
|
|
13 |
A' |
208 |
208 |
0.15 |
|
|
|
14 |
A" |
3170 |
3170 |
7.01 |
|
|
|
15 |
A" |
3161 |
3161 |
0.14 |
|
|
|
16 |
A" |
3070 |
3070 |
16.10 |
|
|
|
17 |
A" |
1498 |
1498 |
9.08 |
|
|
|
18 |
A" |
1486 |
1486 |
2.80 |
|
|
|
19 |
A" |
1351 |
1351 |
3.82 |
|
|
|
20 |
A" |
1047 |
1047 |
28.33 |
|
|
|
21 |
A" |
853 |
853 |
1.12 |
|
|
|
22 |
A" |
740 |
740 |
3.58 |
|
|
|
23 |
A" |
718 |
718 |
10.80 |
|
|
|
24 |
A" |
211 |
211 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18690.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18690.9 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 wB97X-D/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.278 |
|
|
|
2 |
H |
-0.037 |
|
|
|
3 |
C |
-0.562 |
|
|
|
4 |
C |
-0.562 |
|
|
|
5 |
H |
0.147 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.516 |
1.350 |
0.000 |
1.445 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.013 |
-1.545 |
0.000 |
y |
-1.545 |
-29.955 |
0.000 |
z |
0.000 |
0.000 |
-26.267 |
|
Traceless |
| x | y | z |
x |
0.098 |
-1.545 |
0.000 |
y |
-1.545 |
-2.815 |
0.000 |
z |
0.000 |
0.000 |
2.717 |
|
Polar |
3z2-r2 | 5.434 |
x2-y2 | 1.941 |
xy | -1.545 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.852 |
-0.357 |
0.000 |
y |
-0.357 |
6.210 |
0.000 |
z |
0.000 |
0.000 |
7.310 |
<r2> (average value of r
2) Å
2
<r2> |
82.265 |
(<r2>)1/2 |
9.070 |