Vibrational Frequencies calculated at M06-2X/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 |
A1 |
3171 |
3171 |
30.68 |
|
|
|
2 |
A1 |
3072 |
3072 |
23.31 |
|
|
|
3 |
A1 |
1530 |
1530 |
18.06 |
|
|
|
4 |
A1 |
1398 |
1398 |
5.92 |
|
|
|
5 |
A1 |
1024 |
1024 |
51.63 |
|
|
|
6 |
A1 |
641 |
641 |
0.24 |
|
|
|
7 |
A1 |
290 |
290 |
0.38 |
|
|
|
8 |
A2 |
3186 |
3186 |
0.00 |
|
|
|
9 |
A2 |
1505 |
1505 |
0.00 |
|
|
|
10 |
A2 |
852 |
852 |
0.00 |
|
|
|
11 |
A2 |
125 |
125 |
0.00 |
|
|
|
12 |
E |
3186 |
3186 |
9.91 |
|
|
|
12 |
E |
3186 |
3186 |
10.06 |
|
|
|
13 |
E |
3172 |
3172 |
3.83 |
|
|
|
13 |
E |
3172 |
3172 |
3.88 |
|
|
|
14 |
E |
3075 |
3075 |
16.85 |
|
|
|
14 |
E |
3075 |
3075 |
16.92 |
|
|
|
15 |
E |
1522 |
1522 |
15.68 |
|
|
|
15 |
E |
1522 |
1522 |
15.75 |
|
|
|
16 |
E |
1512 |
1512 |
7.95 |
|
|
|
16 |
E |
1512 |
1512 |
7.99 |
|
|
|
17 |
E |
1369 |
1369 |
9.57 |
|
|
|
17 |
E |
1369 |
1369 |
9.55 |
|
|
|
18 |
E |
1007 |
1007 |
23.34 |
|
|
|
18 |
E |
1007 |
1007 |
23.21 |
|
|
|
19 |
E |
892 |
892 |
0.39 |
|
|
|
19 |
E |
892 |
892 |
0.36 |
|
|
|
20 |
E |
705 |
705 |
7.60 |
|
|
|
20 |
E |
705 |
705 |
7.59 |
|
|
|
21 |
E |
248 |
248 |
0.11 |
|
|
|
21 |
E |
248 |
248 |
0.11 |
|
|
|
22 |
E |
169 |
169 |
0.03 |
|
|
|
22 |
E |
169 |
169 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25255.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 25255.3 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 M06-2X/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.553 |
|
|
|
2 |
C |
-0.699 |
|
|
|
3 |
C |
-0.699 |
|
|
|
4 |
C |
-0.699 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.176 |
|
|
|
7 |
H |
0.176 |
|
|
|
8 |
H |
0.162 |
|
|
|
9 |
H |
0.176 |
|
|
|
10 |
H |
0.176 |
|
|
|
11 |
H |
0.162 |
|
|
|
12 |
H |
0.176 |
|
|
|
13 |
H |
0.176 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.444 |
1.444 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.519 |
0.000 |
0.000 |
y |
0.000 |
-33.519 |
0.000 |
z |
0.000 |
0.000 |
-38.407 |
|
Traceless |
| x | y | z |
x |
2.444 |
0.000 |
0.000 |
y |
0.000 |
2.444 |
0.000 |
z |
0.000 |
0.000 |
-4.888 |
|
Polar |
3z2-r2 | -9.776 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.633 |
0.000 |
0.000 |
y |
0.000 |
8.607 |
0.009 |
z |
0.000 |
0.009 |
7.024 |
<r2> (average value of r
2) Å
2
<r2> |
125.631 |
(<r2>)1/2 |
11.209 |