Vibrational Frequencies calculated at PM6
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 |
2796 |
2970 |
39.80 |
|
|
|
2 |
A1 |
2693 |
2861 |
139.77 |
|
|
|
3 |
A1 |
1812 |
1925 |
431.71 |
|
|
|
4 |
A1 |
1325 |
1408 |
100.71 |
|
|
|
5 |
A1 |
1224 |
1300 |
134.34 |
|
|
|
6 |
A1 |
1049 |
1114 |
31.20 |
|
|
|
7 |
A1 |
935 |
993 |
0.17 |
|
|
|
8 |
A1 |
374 |
398 |
0.63 |
|
|
|
9 |
A2 |
2692 |
2860 |
0.00 |
|
|
|
10 |
A2 |
1227 |
1304 |
0.00 |
|
|
|
11 |
A2 |
900 |
956 |
0.00 |
|
|
|
12 |
A2 |
22i |
24i |
0.00 |
|
|
|
13 |
B1 |
2698 |
2866 |
218.95 |
|
|
|
14 |
B1 |
1234 |
1311 |
154.21 |
|
|
|
15 |
B1 |
1096 |
1165 |
145.71 |
|
|
|
16 |
B1 |
501 |
532 |
0.04 |
|
|
|
17 |
B1 |
80 |
85 |
0.03 |
|
|
|
18 |
B2 |
2787 |
2961 |
102.61 |
|
|
|
19 |
B2 |
2690 |
2858 |
70.99 |
|
|
|
20 |
B2 |
1312 |
1394 |
218.53 |
|
|
|
21 |
B2 |
1288 |
1368 |
305.45 |
|
|
|
22 |
B2 |
1206 |
1282 |
10.16 |
|
|
|
23 |
B2 |
950 |
1009 |
14.74 |
|
|
|
24 |
B2 |
496 |
527 |
22.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16670.7 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 17710.9 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 PM6
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.634 |
|
|
|
2 |
O |
-0.494 |
|
|
|
3 |
C |
-0.646 |
|
|
|
4 |
C |
-0.646 |
|
|
|
5 |
H |
0.197 |
|
|
|
6 |
H |
0.197 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.190 |
|
|
|
9 |
H |
0.190 |
|
|
|
10 |
H |
0.190 |
|
|
|
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 |
-3.521 |
3.521 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.136 |
0.000 |
0.000 |
y |
0.000 |
3.598 |
0.000 |
z |
0.000 |
0.000 |
5.026 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |