Vibrational Frequencies calculated at B1B95/3-21G*
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 |
3136 |
2995 |
32.03 |
|
|
|
2 |
A1 |
3050 |
2912 |
24.77 |
|
|
|
3 |
A1 |
1552 |
1482 |
15.28 |
|
|
|
4 |
A1 |
1407 |
1343 |
8.94 |
|
|
|
5 |
A1 |
1025 |
979 |
51.26 |
|
|
|
6 |
A1 |
674 |
644 |
0.05 |
|
|
|
7 |
A1 |
295 |
281 |
0.21 |
|
|
|
8 |
A2 |
3148 |
3006 |
0.00 |
|
|
|
9 |
A2 |
1519 |
1450 |
0.00 |
|
|
|
10 |
A2 |
833 |
795 |
0.00 |
|
|
|
11 |
A2 |
188 |
180 |
0.00 |
|
|
|
12 |
E |
3149 |
3007 |
12.24 |
|
|
|
12 |
E |
3149 |
3007 |
12.24 |
|
|
|
13 |
E |
3136 |
2995 |
3.37 |
|
|
|
13 |
E |
3136 |
2995 |
3.38 |
|
|
|
14 |
E |
3053 |
2915 |
12.62 |
|
|
|
14 |
E |
3053 |
2915 |
12.63 |
|
|
|
15 |
E |
1537 |
1468 |
16.76 |
|
|
|
15 |
E |
1537 |
1468 |
16.76 |
|
|
|
16 |
E |
1531 |
1462 |
6.48 |
|
|
|
16 |
E |
1531 |
1462 |
6.49 |
|
|
|
17 |
E |
1382 |
1320 |
15.74 |
|
|
|
17 |
E |
1382 |
1320 |
15.73 |
|
|
|
18 |
E |
1005 |
959 |
28.49 |
|
|
|
18 |
E |
1005 |
959 |
28.49 |
|
|
|
19 |
E |
882 |
842 |
2.26 |
|
|
|
19 |
E |
882 |
842 |
2.26 |
|
|
|
20 |
E |
728 |
695 |
11.62 |
|
|
|
20 |
E |
728 |
695 |
11.62 |
|
|
|
21 |
E |
253 |
242 |
0.07 |
|
|
|
21 |
E |
253 |
242 |
0.07 |
|
|
|
22 |
E |
213 |
203 |
0.06 |
|
|
|
22 |
E |
213 |
203 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25282.1 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 24141.9 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.625 |
|
|
|
2 |
C |
-0.852 |
|
|
|
3 |
C |
-0.852 |
|
|
|
4 |
C |
-0.852 |
|
|
|
5 |
H |
0.207 |
|
|
|
6 |
H |
0.218 |
|
|
|
7 |
H |
0.218 |
|
|
|
8 |
H |
0.207 |
|
|
|
9 |
H |
0.218 |
|
|
|
10 |
H |
0.218 |
|
|
|
11 |
H |
0.207 |
|
|
|
12 |
H |
0.218 |
|
|
|
13 |
H |
0.218 |
|
|
|
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 |
-1.313 |
1.313 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.006 |
0.000 |
0.000 |
y |
0.000 |
-33.006 |
0.000 |
z |
0.000 |
0.000 |
-37.459 |
|
Traceless |
| x | y | z |
x |
2.227 |
0.000 |
0.000 |
y |
0.000 |
2.227 |
0.000 |
z |
0.000 |
0.000 |
-4.453 |
|
Polar |
3z2-r2 | -8.907 |
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 |
7.974 |
0.000 |
0.000 |
y |
0.000 |
7.975 |
0.000 |
z |
0.000 |
0.000 |
6.530 |
<r2> (average value of r
2) Å
2
<r2> |
121.152 |
(<r2>)1/2 |
11.007 |