Vibrational Frequencies calculated at M06-2X/6-311G**
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 |
3898 |
3898 |
37.33 |
|
|
|
2 |
A |
3253 |
3253 |
5.85 |
|
|
|
3 |
A |
3238 |
3238 |
1.85 |
|
|
|
4 |
A |
3157 |
3157 |
3.83 |
|
|
|
5 |
A |
3147 |
3147 |
7.80 |
|
|
|
6 |
A |
3134 |
3134 |
25.36 |
|
|
|
7 |
A |
1524 |
1524 |
20.77 |
|
|
|
8 |
A |
1453 |
1453 |
4.58 |
|
|
|
9 |
A |
1422 |
1422 |
5.62 |
|
|
|
10 |
A |
1310 |
1310 |
93.49 |
|
|
|
11 |
A |
1255 |
1255 |
42.81 |
|
|
|
12 |
A |
1208 |
1208 |
7.76 |
|
|
|
13 |
A |
1192 |
1192 |
0.18 |
|
|
|
14 |
A |
1122 |
1122 |
0.89 |
|
|
|
15 |
A |
1062 |
1062 |
4.63 |
|
|
|
16 |
A |
1053 |
1053 |
21.26 |
|
|
|
17 |
A |
1005 |
1005 |
10.26 |
|
|
|
18 |
A |
954 |
954 |
27.32 |
|
|
|
19 |
A |
853 |
853 |
11.87 |
|
|
|
20 |
A |
830 |
830 |
6.18 |
|
|
|
21 |
A |
766 |
766 |
3.02 |
|
|
|
22 |
A |
415 |
415 |
20.51 |
|
|
|
23 |
A |
410 |
410 |
6.95 |
|
|
|
24 |
A |
330 |
330 |
115.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18994.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18994.2 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 M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.002 |
|
|
|
2 |
C |
-0.298 |
|
|
|
3 |
C |
-0.313 |
|
|
|
4 |
O |
-0.403 |
|
|
|
5 |
H |
0.136 |
|
|
|
6 |
H |
0.153 |
|
|
|
7 |
H |
0.166 |
|
|
|
8 |
H |
0.147 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
H |
0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.378 |
1.362 |
0.704 |
1.579 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.976 |
-3.272 |
0.140 |
y |
-3.272 |
-24.398 |
-0.201 |
z |
0.140 |
-0.201 |
-24.155 |
|
Traceless |
| x | y | z |
x |
-0.699 |
-3.272 |
0.140 |
y |
-3.272 |
0.168 |
-0.201 |
z |
0.140 |
-0.201 |
0.531 |
|
Polar |
3z2-r2 | 1.063 |
x2-y2 | -0.578 |
xy | -3.272 |
xz | 0.140 |
yz | -0.201 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.558 |
-0.198 |
0.033 |
y |
-0.198 |
5.320 |
-0.000 |
z |
0.033 |
-0.000 |
4.821 |
<r2> (average value of r
2) Å
2
<r2> |
72.776 |
(<r2>)1/2 |
8.531 |