Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
3056 |
3024 |
31.63 |
|
|
|
2 |
A1 |
2964 |
2934 |
24.02 |
|
|
|
3 |
A1 |
1435 |
1420 |
4.99 |
|
|
|
4 |
A1 |
1281 |
1268 |
1.88 |
|
|
|
5 |
A1 |
940 |
930 |
33.30 |
|
|
|
6 |
A1 |
633 |
626 |
0.12 |
|
|
|
7 |
A1 |
289 |
286 |
0.02 |
|
|
|
8 |
A2 |
3071 |
3039 |
0.00 |
|
|
|
9 |
A2 |
1406 |
1391 |
0.00 |
|
|
|
10 |
A2 |
756 |
748 |
0.00 |
|
|
|
11 |
A2 |
181 |
179 |
0.00 |
|
|
|
12 |
E |
3071 |
3039 |
10.99 |
|
|
|
12 |
E |
3071 |
3039 |
10.99 |
|
|
|
13 |
E |
3057 |
3025 |
1.99 |
|
|
|
13 |
E |
3057 |
3025 |
1.99 |
|
|
|
14 |
E |
2967 |
2937 |
14.26 |
|
|
|
14 |
E |
2967 |
2937 |
14.26 |
|
|
|
15 |
E |
1423 |
1409 |
6.81 |
|
|
|
15 |
E |
1423 |
1409 |
6.81 |
|
|
|
16 |
E |
1411 |
1396 |
4.08 |
|
|
|
16 |
E |
1411 |
1396 |
4.08 |
|
|
|
17 |
E |
1253 |
1240 |
0.82 |
|
|
|
17 |
E |
1253 |
1240 |
0.82 |
|
|
|
18 |
E |
924 |
915 |
23.01 |
|
|
|
18 |
E |
924 |
915 |
23.01 |
|
|
|
19 |
E |
803 |
795 |
0.92 |
|
|
|
19 |
E |
803 |
795 |
0.92 |
|
|
|
20 |
E |
689 |
682 |
11.37 |
|
|
|
20 |
E |
689 |
682 |
11.37 |
|
|
|
21 |
E |
244 |
242 |
0.04 |
|
|
|
21 |
E |
244 |
242 |
0.04 |
|
|
|
22 |
E |
204 |
202 |
0.05 |
|
|
|
22 |
E |
204 |
202 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24051.4 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 23803.7 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.022 |
|
|
|
2 |
C |
-0.416 |
|
|
|
3 |
C |
-0.416 |
|
|
|
4 |
C |
-0.416 |
|
|
|
5 |
H |
0.127 |
|
|
|
6 |
H |
0.141 |
|
|
|
7 |
H |
0.141 |
|
|
|
8 |
H |
0.127 |
|
|
|
9 |
H |
0.141 |
|
|
|
10 |
H |
0.141 |
|
|
|
11 |
H |
0.127 |
|
|
|
12 |
H |
0.141 |
|
|
|
13 |
H |
0.141 |
|
|
|
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 |
-1.412 |
1.412 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.740 |
0.000 |
0.000 |
y |
0.000 |
-32.740 |
0.000 |
z |
0.000 |
0.000 |
-37.348 |
|
Traceless |
| x | y | z |
x |
2.304 |
0.000 |
0.000 |
y |
0.000 |
2.304 |
0.000 |
z |
0.000 |
0.000 |
-4.608 |
|
Polar |
3z2-r2 | -9.216 |
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 |
9.184 |
0.000 |
0.000 |
y |
0.000 |
9.184 |
0.001 |
z |
0.000 |
0.001 |
7.708 |
<r2> (average value of r
2) Å
2
<r2> |
123.365 |
(<r2>)1/2 |
11.107 |