Vibrational Frequencies calculated at M06-2X/6-31+G**
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 |
3233 |
3078 |
0.05 |
|
|
|
2 |
A1 |
3188 |
3036 |
4.09 |
|
|
|
3 |
A1 |
3040 |
2894 |
4.87 |
|
|
|
4 |
A1 |
1809 |
1723 |
393.33 |
|
|
|
5 |
A1 |
1737 |
1654 |
0.15 |
|
|
|
6 |
A1 |
1439 |
1370 |
18.61 |
|
|
|
7 |
A1 |
1418 |
1350 |
5.98 |
|
|
|
8 |
A1 |
1194 |
1137 |
7.15 |
|
|
|
9 |
A1 |
962 |
916 |
5.39 |
|
|
|
10 |
A1 |
897 |
855 |
10.77 |
|
|
|
11 |
A1 |
785 |
748 |
2.21 |
|
|
|
12 |
A1 |
503 |
479 |
2.97 |
|
|
|
13 |
A2 |
1210 |
1152 |
0.00 |
|
|
|
14 |
A2 |
1028 |
979 |
0.00 |
|
|
|
15 |
A2 |
757 |
721 |
0.00 |
|
|
|
16 |
A2 |
358 |
341 |
0.00 |
|
|
|
17 |
B1 |
3064 |
2918 |
3.08 |
|
|
|
18 |
B1 |
1039 |
990 |
0.68 |
|
|
|
19 |
B1 |
950 |
904 |
35.74 |
|
|
|
20 |
B1 |
848 |
807 |
39.04 |
|
|
|
21 |
B1 |
574 |
546 |
23.61 |
|
|
|
22 |
B1 |
301 |
286 |
3.17 |
|
|
|
23 |
B1 |
116 |
110 |
0.92 |
|
|
|
24 |
B2 |
3231 |
3077 |
8.40 |
|
|
|
25 |
B2 |
3188 |
3036 |
12.90 |
|
|
|
26 |
B2 |
1704 |
1622 |
1.52 |
|
|
|
27 |
B2 |
1443 |
1374 |
38.66 |
|
|
|
28 |
B2 |
1392 |
1325 |
3.27 |
|
|
|
29 |
B2 |
1285 |
1223 |
26.77 |
|
|
|
30 |
B2 |
1147 |
1092 |
6.43 |
|
|
|
31 |
B2 |
1008 |
959 |
5.36 |
|
|
|
32 |
B2 |
576 |
549 |
0.59 |
|
|
|
33 |
B2 |
459 |
437 |
15.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22940.0 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 21843.4 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.100 |
|
|
|
2 |
C |
-0.690 |
|
|
|
3 |
C |
0.048 |
|
|
|
4 |
C |
0.048 |
|
|
|
5 |
C |
0.053 |
|
|
|
6 |
C |
0.053 |
|
|
|
7 |
O |
-0.474 |
|
|
|
8 |
H |
0.171 |
|
|
|
9 |
H |
0.171 |
|
|
|
10 |
H |
0.165 |
|
|
|
11 |
H |
0.165 |
|
|
|
12 |
H |
0.194 |
|
|
|
13 |
H |
0.194 |
|
|
|
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 |
-4.796 |
4.796 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.886 |
0.000 |
0.000 |
y |
0.000 |
-36.493 |
0.000 |
z |
0.000 |
0.000 |
-46.151 |
|
Traceless |
| x | y | z |
x |
-1.564 |
0.000 |
0.000 |
y |
0.000 |
8.026 |
0.000 |
z |
0.000 |
0.000 |
-6.462 |
|
Polar |
3z2-r2 | -12.924 |
x2-y2 | -6.393 |
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 |
6.325 |
0.000 |
0.000 |
y |
0.000 |
9.670 |
0.000 |
z |
0.000 |
0.000 |
14.723 |
<r2> (average value of r
2) Å
2
<r2> |
187.920 |
(<r2>)1/2 |
13.708 |