Vibrational Frequencies calculated at M06-2X/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3183 |
3040 |
3.28 |
64.80 |
0.59 |
0.74 |
2 |
A |
3127 |
2986 |
0.00 |
8.81 |
0.75 |
0.86 |
3 |
A |
3069 |
2931 |
4.02 |
266.94 |
0.01 |
0.01 |
4 |
A |
1858 |
1775 |
194.66 |
9.50 |
0.68 |
0.81 |
5 |
A |
1473 |
1407 |
27.15 |
14.95 |
0.67 |
0.80 |
6 |
A |
1468 |
1403 |
0.00 |
12.79 |
0.75 |
0.86 |
7 |
A |
1387 |
1325 |
16.37 |
1.37 |
0.71 |
0.83 |
8 |
A |
1086 |
1038 |
0.00 |
2.68 |
0.35 |
0.52 |
9 |
A |
887 |
847 |
0.00 |
0.64 |
0.75 |
0.86 |
10 |
A |
806 |
770 |
1.18 |
14.22 |
0.12 |
0.22 |
11 |
A |
382 |
365 |
1.43 |
0.45 |
0.56 |
0.72 |
12 |
A |
36 |
34 |
0.00 |
0.06 |
0.75 |
0.86 |
13 |
B |
3182 |
3039 |
7.56 |
49.82 |
0.75 |
0.86 |
14 |
B |
3133 |
2993 |
10.93 |
90.04 |
0.75 |
0.86 |
15 |
B |
3064 |
2926 |
0.41 |
0.37 |
0.75 |
0.86 |
16 |
B |
1492 |
1425 |
19.85 |
0.02 |
0.75 |
0.86 |
17 |
B |
1463 |
1397 |
0.18 |
1.05 |
0.75 |
0.86 |
18 |
B |
1398 |
1335 |
73.18 |
0.42 |
0.75 |
0.86 |
19 |
B |
1251 |
1195 |
61.60 |
2.03 |
0.75 |
0.86 |
20 |
B |
1125 |
1075 |
2.87 |
0.06 |
0.75 |
0.86 |
21 |
B |
897 |
856 |
5.40 |
1.74 |
0.75 |
0.86 |
22 |
B |
541 |
517 |
16.92 |
1.94 |
0.75 |
0.86 |
23 |
B |
493 |
471 |
0.53 |
0.68 |
0.75 |
0.86 |
24 |
B |
148 |
141 |
0.03 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18474.3 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 17644.8 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.249 |
|
|
|
2 |
O |
-0.285 |
|
|
|
3 |
C |
-0.351 |
|
|
|
4 |
C |
-0.351 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
H |
0.134 |
|
|
|
7 |
H |
0.117 |
|
|
|
8 |
H |
0.117 |
|
|
|
9 |
H |
0.117 |
|
|
|
10 |
H |
0.117 |
|
|
|
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 |
-2.974 |
2.974 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.299 |
0.000 |
0.000 |
y |
0.000 |
-23.673 |
0.000 |
z |
0.000 |
0.000 |
-28.841 |
|
Traceless |
| x | y | z |
x |
1.958 |
0.000 |
0.000 |
y |
0.000 |
2.898 |
0.000 |
z |
0.000 |
0.000 |
-4.855 |
|
Polar |
3z2-r2 | -9.711 |
x2-y2 | -0.627 |
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 |
4.613 |
0.000 |
0.000 |
y |
0.000 |
6.199 |
0.000 |
z |
0.000 |
0.000 |
6.293 |
<r2> (average value of r
2) Å
2
<r2> |
81.372 |
(<r2>)1/2 |
9.021 |