Vibrational Frequencies calculated at PBEPBE/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' |
3647 |
3609 |
8.94 |
|
|
|
2 |
A' |
3172 |
3139 |
12.90 |
|
|
|
3 |
A' |
3081 |
3049 |
16.29 |
|
|
|
4 |
A' |
3073 |
3041 |
8.76 |
|
|
|
5 |
A' |
2975 |
2944 |
22.03 |
|
|
|
6 |
A' |
1678 |
1661 |
142.88 |
|
|
|
7 |
A' |
1461 |
1445 |
10.93 |
|
|
|
8 |
A' |
1420 |
1405 |
1.71 |
|
|
|
9 |
A' |
1379 |
1364 |
36.83 |
|
|
|
10 |
A' |
1340 |
1326 |
4.54 |
|
|
|
11 |
A' |
1187 |
1175 |
153.46 |
|
|
|
12 |
A' |
995 |
984 |
29.27 |
|
|
|
13 |
A' |
955 |
945 |
9.20 |
|
|
|
14 |
A' |
852 |
843 |
4.31 |
|
|
|
15 |
A' |
469 |
464 |
18.55 |
|
|
|
16 |
A' |
400 |
396 |
1.56 |
|
|
|
17 |
A" |
3029 |
2997 |
17.46 |
|
|
|
18 |
A" |
1440 |
1425 |
11.19 |
|
|
|
19 |
A" |
1044 |
1033 |
0.62 |
|
|
|
20 |
A" |
739 |
732 |
84.74 |
|
|
|
21 |
A" |
702 |
694 |
1.19 |
|
|
|
22 |
A" |
488 |
483 |
2.38 |
|
|
|
23 |
A" |
461 |
457 |
114.72 |
|
|
|
24 |
A" |
174 |
172 |
1.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18079.2 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 17891.2 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.672 |
|
|
|
2 |
C |
0.244 |
|
|
|
3 |
C |
-0.543 |
|
|
|
4 |
O |
-0.503 |
|
|
|
5 |
H |
0.226 |
|
|
|
6 |
H |
0.233 |
|
|
|
7 |
H |
0.233 |
|
|
|
8 |
H |
0.206 |
|
|
|
9 |
H |
0.191 |
|
|
|
10 |
H |
0.384 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.204 |
0.588 |
0.000 |
0.623 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.215 |
-3.378 |
0.000 |
y |
-3.378 |
-24.673 |
0.000 |
z |
0.000 |
0.000 |
-27.254 |
|
Traceless |
| x | y | z |
x |
3.748 |
-3.378 |
0.000 |
y |
-3.378 |
0.062 |
0.000 |
z |
0.000 |
0.000 |
-3.810 |
|
Polar |
3z2-r2 | -7.619 |
x2-y2 | 2.458 |
xy | -3.378 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.963 |
0.241 |
0.000 |
y |
0.241 |
7.594 |
0.000 |
z |
0.000 |
0.000 |
3.676 |
<r2> (average value of r
2) Å
2
<r2> |
81.157 |
(<r2>)1/2 |
9.009 |