Vibrational Frequencies calculated at PBE1PBE/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 |
3315 |
3184 |
7.22 |
|
|
|
2 |
A1 |
3245 |
3116 |
5.52 |
|
|
|
3 |
A1 |
3227 |
3100 |
9.75 |
|
|
|
4 |
A1 |
1715 |
1647 |
2.45 |
|
|
|
5 |
A1 |
1565 |
1503 |
0.50 |
|
|
|
6 |
A1 |
1502 |
1443 |
0.19 |
|
|
|
7 |
A1 |
1455 |
1397 |
18.00 |
|
|
|
8 |
A1 |
1237 |
1188 |
0.00 |
|
|
|
9 |
A1 |
1097 |
1054 |
0.48 |
|
|
|
10 |
A1 |
1083 |
1040 |
0.30 |
|
|
|
11 |
A1 |
983 |
944 |
2.82 |
|
|
|
12 |
A1 |
811 |
779 |
0.22 |
|
|
|
13 |
A1 |
558 |
536 |
0.03 |
|
|
|
14 |
A2 |
1015 |
975 |
0.00 |
|
|
|
15 |
A2 |
955 |
917 |
0.00 |
|
|
|
16 |
A2 |
913 |
877 |
0.00 |
|
|
|
17 |
A2 |
797 |
766 |
0.00 |
|
|
|
18 |
A2 |
599 |
575 |
0.00 |
|
|
|
19 |
A2 |
304 |
292 |
0.00 |
|
|
|
20 |
B1 |
955 |
917 |
11.37 |
|
|
|
21 |
B1 |
774 |
743 |
151.27 |
|
|
|
22 |
B1 |
742 |
713 |
0.58 |
|
|
|
23 |
B1 |
377 |
362 |
4.74 |
|
|
|
24 |
B1 |
235 |
225 |
16.39 |
|
|
|
25 |
B2 |
3281 |
3151 |
0.01 |
|
|
|
26 |
B2 |
3239 |
3110 |
14.24 |
|
|
|
27 |
B2 |
3213 |
3085 |
0.29 |
|
|
|
28 |
B2 |
1671 |
1605 |
0.14 |
|
|
|
29 |
B2 |
1487 |
1428 |
8.29 |
|
|
|
30 |
B2 |
1340 |
1287 |
0.76 |
|
|
|
31 |
B2 |
1268 |
1218 |
15.29 |
|
|
|
32 |
B2 |
1115 |
1071 |
2.16 |
|
|
|
33 |
B2 |
1076 |
1033 |
1.51 |
|
|
|
34 |
B2 |
880 |
845 |
0.05 |
|
|
|
35 |
B2 |
678 |
651 |
0.48 |
|
|
|
36 |
B2 |
409 |
393 |
4.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24558.7 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 23586.2 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.300 |
|
|
|
2 |
C |
-0.217 |
|
|
|
3 |
C |
-0.217 |
|
|
|
4 |
C |
-0.300 |
|
|
|
5 |
C |
-0.163 |
|
|
|
6 |
C |
-0.163 |
|
|
|
7 |
C |
0.015 |
|
|
|
8 |
C |
0.015 |
|
|
|
9 |
H |
0.222 |
|
|
|
10 |
H |
0.222 |
|
|
|
11 |
H |
0.222 |
|
|
|
12 |
H |
0.222 |
|
|
|
13 |
H |
0.221 |
|
|
|
14 |
H |
0.221 |
|
|
|
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 |
0.522 |
0.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.977 |
0.000 |
0.000 |
y |
0.000 |
-39.954 |
0.000 |
z |
0.000 |
0.000 |
-38.697 |
|
Traceless |
| x | y | z |
x |
-12.651 |
0.000 |
0.000 |
y |
0.000 |
5.383 |
0.000 |
z |
0.000 |
0.000 |
7.268 |
|
Polar |
3z2-r2 | 14.536 |
x2-y2 | -12.023 |
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 |
3.012 |
0.000 |
0.000 |
y |
0.000 |
12.287 |
0.000 |
z |
0.000 |
0.000 |
14.709 |
<r2> (average value of r
2) Å
2
<r2> |
221.909 |
(<r2>)1/2 |
14.897 |