Vibrational Frequencies calculated at PBE1PBE/daug-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 |
A1' |
3155 |
3155 |
0.00 |
331.02 |
0.02 |
0.04 |
2 |
A1' |
1519 |
1519 |
0.00 |
2.47 |
0.10 |
0.18 |
3 |
A1' |
1236 |
1236 |
0.00 |
42.51 |
0.06 |
0.11 |
4 |
A1" |
1153 |
1153 |
0.00 |
0.00 |
0.75 |
0.86 |
5 |
A2' |
1085 |
1085 |
0.00 |
0.00 |
0.75 |
0.86 |
6 |
A2" |
3245 |
3245 |
23.87 |
0.00 |
0.75 |
0.86 |
7 |
A2" |
855 |
855 |
0.81 |
0.00 |
0.75 |
0.86 |
8 |
E' |
3146 |
3146 |
21.12 |
25.57 |
0.75 |
0.86 |
8 |
E' |
3146 |
3146 |
21.12 |
25.77 |
0.75 |
0.86 |
9 |
E' |
1465 |
1465 |
1.64 |
5.03 |
0.75 |
0.86 |
9 |
E' |
1465 |
1465 |
1.64 |
4.92 |
0.75 |
0.86 |
10 |
E' |
1051 |
1051 |
8.28 |
1.14 |
0.75 |
0.86 |
10 |
E' |
1051 |
1051 |
8.28 |
1.18 |
0.75 |
0.86 |
11 |
E' |
913 |
913 |
21.32 |
6.39 |
0.75 |
0.86 |
11 |
E' |
913 |
913 |
21.32 |
6.37 |
0.75 |
0.86 |
12 |
E" |
3224 |
3224 |
0.00 |
95.33 |
0.75 |
0.86 |
12 |
E" |
3224 |
3224 |
0.00 |
95.55 |
0.75 |
0.86 |
13 |
E" |
1210 |
1210 |
0.00 |
1.08 |
0.75 |
0.86 |
13 |
E" |
1210 |
1210 |
0.00 |
1.08 |
0.75 |
0.86 |
14 |
E" |
739 |
739 |
0.00 |
0.56 |
0.75 |
0.86 |
14 |
E" |
739 |
739 |
0.00 |
0.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17870.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17870.9 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.836 |
|
|
|
2 |
C |
-0.836 |
|
|
|
3 |
C |
-0.836 |
|
|
|
4 |
H |
0.418 |
|
|
|
5 |
H |
0.418 |
|
|
|
6 |
H |
0.418 |
|
|
|
7 |
H |
0.418 |
|
|
|
8 |
H |
0.418 |
|
|
|
9 |
H |
0.418 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.728 |
0.000 |
0.000 |
y |
0.000 |
-20.728 |
0.000 |
z |
0.000 |
0.000 |
-18.367 |
|
Traceless |
| x | y | z |
x |
-1.180 |
0.000 |
0.000 |
y |
0.000 |
-1.180 |
0.000 |
z |
0.000 |
0.000 |
2.360 |
|
Polar |
3z2-r2 | 4.721 |
x2-y2 | 0.000 |
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 |
5.619 |
0.000 |
0.000 |
y |
0.000 |
5.619 |
0.000 |
z |
0.000 |
0.000 |
4.928 |
<r2> (average value of r
2) Å
2
<r2> |
43.511 |
(<r2>)1/2 |
6.596 |