Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3138 |
3086 |
11.08 |
|
|
|
2 |
A1 |
3124 |
3073 |
6.08 |
|
|
|
3 |
A1 |
3104 |
3053 |
1.95 |
|
|
|
4 |
A1 |
1549 |
1524 |
0.73 |
|
|
|
5 |
A1 |
1442 |
1419 |
5.98 |
|
|
|
6 |
A1 |
1153 |
1134 |
0.19 |
|
|
|
7 |
A1 |
1036 |
1019 |
7.76 |
|
|
|
8 |
A1 |
1004 |
987 |
0.19 |
|
|
|
9 |
A1 |
952 |
936 |
1.70 |
|
|
|
10 |
A1 |
598 |
588 |
2.14 |
|
|
|
11 |
A2 |
913 |
898 |
0.00 |
|
|
|
12 |
A2 |
781 |
768 |
0.00 |
|
|
|
13 |
A2 |
384 |
378 |
0.00 |
|
|
|
14 |
B1 |
943 |
927 |
0.21 |
|
|
|
15 |
B1 |
853 |
839 |
0.26 |
|
|
|
16 |
B1 |
694 |
682 |
61.71 |
|
|
|
17 |
B1 |
650 |
639 |
10.82 |
|
|
|
18 |
B1 |
413 |
406 |
4.22 |
|
|
|
19 |
B2 |
3126 |
3074 |
26.73 |
|
|
|
20 |
B2 |
3110 |
3059 |
5.91 |
|
|
|
21 |
B2 |
1609 |
1583 |
1.55 |
|
|
|
22 |
B2 |
1438 |
1415 |
4.91 |
|
|
|
23 |
B2 |
1348 |
1326 |
1.06 |
|
|
|
24 |
B2 |
1277 |
1256 |
0.05 |
|
|
|
25 |
B2 |
1153 |
1134 |
0.27 |
|
|
|
26 |
B2 |
1057 |
1040 |
3.44 |
|
|
|
27 |
B2 |
577 |
568 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18712.4 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 18403.7 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.026 |
|
|
|
2 |
C |
-0.183 |
|
|
|
3 |
C |
-0.183 |
|
|
|
4 |
C |
-0.132 |
|
|
|
5 |
C |
-0.132 |
|
|
|
6 |
C |
-0.136 |
|
|
|
7 |
H |
0.155 |
|
|
|
8 |
H |
0.155 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.143 |
|
|
|
11 |
H |
0.143 |
|
|
|
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 |
-0.829 |
0.829 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.826 |
0.000 |
0.000 |
y |
0.000 |
-29.358 |
0.012 |
z |
0.000 |
0.012 |
-33.039 |
|
Traceless |
| x | y | z |
x |
-6.628 |
0.000 |
0.000 |
y |
0.000 |
6.074 |
0.012 |
z |
0.000 |
0.012 |
0.554 |
|
Polar |
3z2-r2 | 1.107 |
x2-y2 | -8.468 |
xy | 0.000 |
xz | 0.000 |
yz | 0.012 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.180 |
0.000 |
0.000 |
y |
0.000 |
10.952 |
0.004 |
z |
0.000 |
0.004 |
9.941 |
<r2> (average value of r
2) Å
2
<r2> |
122.544 |
(<r2>)1/2 |
11.070 |