Vibrational Frequencies calculated at B3LYP/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 |
13.78 |
|
|
|
2 |
A' |
3118 |
3009 |
23.35 |
|
|
|
3 |
A' |
3037 |
2931 |
15.05 |
|
|
|
4 |
A' |
2354 |
2272 |
92.34 |
|
|
|
5 |
A' |
1478 |
1426 |
1.95 |
|
|
|
6 |
A' |
1478 |
1426 |
7.48 |
|
|
|
7 |
A' |
1328 |
1282 |
0.15 |
|
|
|
8 |
A' |
1012 |
977 |
29.67 |
|
|
|
9 |
A' |
963 |
930 |
29.54 |
|
|
|
10 |
A' |
717 |
692 |
0.92 |
|
|
|
11 |
A' |
650 |
628 |
1.91 |
|
|
|
12 |
A' |
252 |
243 |
0.06 |
|
|
|
13 |
A' |
192 |
185 |
0.22 |
|
|
|
14 |
A" |
3124 |
3015 |
5.74 |
|
|
|
15 |
A" |
3119 |
3010 |
0.10 |
|
|
|
16 |
A" |
3039 |
2932 |
15.33 |
|
|
|
17 |
A" |
1470 |
1419 |
5.46 |
|
|
|
18 |
A" |
1464 |
1412 |
2.46 |
|
|
|
19 |
A" |
1312 |
1266 |
0.00 |
|
|
|
20 |
A" |
1029 |
993 |
27.25 |
|
|
|
21 |
A" |
826 |
797 |
0.82 |
|
|
|
22 |
A" |
723 |
698 |
1.58 |
|
|
|
23 |
A" |
698 |
674 |
13.23 |
|
|
|
24 |
A" |
183 |
177 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18345.1 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17703.0 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 B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.044 |
|
|
|
2 |
H |
0.042 |
|
|
|
3 |
C |
-0.390 |
|
|
|
4 |
C |
-0.390 |
|
|
|
5 |
H |
0.130 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
H |
0.135 |
|
|
|
9 |
H |
0.126 |
|
|
|
10 |
H |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.448 |
1.329 |
0.000 |
1.403 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.016 |
-1.374 |
0.000 |
y |
-1.374 |
-29.917 |
0.000 |
z |
0.000 |
0.000 |
-26.321 |
|
Traceless |
| x | y | z |
x |
0.103 |
-1.374 |
0.000 |
y |
-1.374 |
-2.749 |
0.000 |
z |
0.000 |
0.000 |
2.646 |
|
Polar |
3z2-r2 | 5.291 |
x2-y2 | 1.902 |
xy | -1.374 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.053 |
-0.259 |
0.000 |
y |
-0.259 |
6.591 |
0.000 |
z |
0.000 |
0.000 |
7.737 |
<r2> (average value of r
2) Å
2
<r2> |
82.649 |
(<r2>)1/2 |
9.091 |