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' |
3839 |
3839 |
79.58 |
|
|
|
2 |
A' |
3140 |
3140 |
13.31 |
|
|
|
3 |
A' |
3072 |
3072 |
8.73 |
|
|
|
4 |
A' |
3062 |
3062 |
14.02 |
|
|
|
5 |
A' |
1892 |
1892 |
304.16 |
|
|
|
6 |
A' |
1503 |
1503 |
16.52 |
|
|
|
7 |
A' |
1466 |
1466 |
14.73 |
|
|
|
8 |
A' |
1438 |
1438 |
51.90 |
|
|
|
9 |
A' |
1416 |
1416 |
33.72 |
|
|
|
10 |
A' |
1324 |
1324 |
1.07 |
|
|
|
11 |
A' |
1202 |
1202 |
278.65 |
|
|
|
12 |
A' |
1102 |
1102 |
30.43 |
|
|
|
13 |
A' |
1018 |
1018 |
3.22 |
|
|
|
14 |
A' |
839 |
839 |
12.29 |
|
|
|
15 |
A' |
629 |
629 |
23.03 |
|
|
|
16 |
A' |
476 |
476 |
19.11 |
|
|
|
17 |
A' |
252 |
252 |
3.19 |
|
|
|
18 |
A" |
3146 |
3146 |
14.95 |
|
|
|
19 |
A" |
3107 |
3107 |
1.19 |
|
|
|
20 |
A" |
1492 |
1492 |
8.94 |
|
|
|
21 |
A" |
1284 |
1284 |
0.11 |
|
|
|
22 |
A" |
1112 |
1112 |
0.62 |
|
|
|
23 |
A" |
812 |
812 |
23.39 |
|
|
|
24 |
A" |
661 |
661 |
95.65 |
|
|
|
25 |
A" |
520 |
520 |
25.67 |
|
|
|
26 |
A" |
155 |
155 |
0.01 |
|
|
|
27 |
A" |
18i |
18i |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19969.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19969.5 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 |
0.415 |
|
|
|
2 |
C |
-0.378 |
|
|
|
3 |
C |
-0.370 |
|
|
|
4 |
O |
-0.369 |
|
|
|
5 |
O |
-0.363 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.178 |
|
|
|
8 |
H |
0.140 |
|
|
|
9 |
H |
0.150 |
|
|
|
10 |
H |
0.150 |
|
|
|
11 |
H |
0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.463 |
-0.266 |
0.000 |
1.487 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.972 |
-0.350 |
0.000 |
y |
-0.350 |
-25.296 |
0.000 |
z |
0.000 |
0.000 |
-29.454 |
|
Traceless |
| x | y | z |
x |
-7.596 |
-0.350 |
0.000 |
y |
-0.350 |
6.917 |
0.000 |
z |
0.000 |
0.000 |
0.679 |
|
Polar |
3z2-r2 | 1.359 |
x2-y2 | -9.676 |
xy | -0.350 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.086 |
-0.158 |
0.000 |
y |
-0.158 |
6.579 |
0.000 |
z |
0.000 |
0.000 |
4.419 |
<r2> (average value of r
2) Å
2
<r2> |
122.953 |
(<r2>)1/2 |
11.088 |