Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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' |
3182 |
3060 |
7.20 |
43.38 |
0.72 |
0.83 |
2 |
A' |
3048 |
2931 |
1.67 |
192.53 |
0.01 |
0.01 |
3 |
A' |
2914 |
2802 |
114.89 |
162.48 |
0.29 |
0.45 |
4 |
A' |
1835 |
1765 |
196.81 |
12.57 |
0.52 |
0.69 |
5 |
A' |
1427 |
1372 |
22.20 |
11.15 |
0.49 |
0.66 |
6 |
A' |
1410 |
1355 |
11.78 |
1.68 |
0.35 |
0.52 |
7 |
A' |
1349 |
1298 |
28.81 |
2.24 |
0.75 |
0.86 |
8 |
A' |
1128 |
1085 |
22.51 |
3.03 |
0.18 |
0.31 |
9 |
A' |
901 |
867 |
5.77 |
5.12 |
0.33 |
0.50 |
10 |
A' |
505 |
486 |
13.98 |
1.20 |
0.32 |
0.48 |
11 |
A" |
3124 |
3004 |
4.48 |
59.68 |
0.75 |
0.86 |
12 |
A" |
1436 |
1381 |
10.84 |
3.85 |
0.75 |
0.86 |
13 |
A" |
1122 |
1079 |
0.11 |
1.38 |
0.75 |
0.86 |
14 |
A" |
763 |
733 |
1.72 |
2.99 |
0.75 |
0.86 |
15 |
A" |
165 |
158 |
1.10 |
1.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12154.7 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 11688.0 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.655 |
|
|
|
2 |
C |
0.206 |
|
|
|
3 |
O |
-0.500 |
|
|
|
4 |
H |
-0.160 |
|
|
|
5 |
H |
-0.114 |
|
|
|
6 |
H |
-0.044 |
|
|
|
7 |
H |
-0.044 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.882 |
-0.325 |
0.000 |
2.901 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.274 |
-0.762 |
0.000 |
y |
-0.762 |
-17.929 |
0.000 |
z |
0.000 |
0.000 |
-17.949 |
|
Traceless |
| x | y | z |
x |
-3.335 |
-0.762 |
0.000 |
y |
-0.762 |
1.682 |
0.000 |
z |
0.000 |
0.000 |
1.652 |
|
Polar |
3z2-r2 | 3.305 |
x2-y2 | -3.345 |
xy | -0.762 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.412 |
0.206 |
0.000 |
y |
0.206 |
4.622 |
0.000 |
z |
0.000 |
0.000 |
3.529 |
<r2> (average value of r
2) Å
2
<r2> |
46.892 |
(<r2>)1/2 |
6.848 |