Vibrational Frequencies calculated at TPSSh/daug-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 |
A1' |
3134 |
3134 |
0.00 |
349.62 |
0.02 |
0.04 |
2 |
A1' |
1515 |
1515 |
0.00 |
2.05 |
0.20 |
0.33 |
3 |
A1' |
1219 |
1219 |
0.00 |
47.07 |
0.06 |
0.11 |
4 |
A1" |
1144 |
1144 |
0.00 |
0.00 |
0.75 |
0.86 |
5 |
A2' |
1051 |
1051 |
0.00 |
0.00 |
0.75 |
0.86 |
6 |
A2" |
3231 |
3231 |
43.94 |
0.00 |
0.75 |
0.86 |
7 |
A2" |
842 |
842 |
0.33 |
0.00 |
0.75 |
0.86 |
8 |
E' |
3125 |
3125 |
32.76 |
28.31 |
0.75 |
0.86 |
8 |
E' |
3125 |
3125 |
32.76 |
28.28 |
0.75 |
0.86 |
9 |
E' |
1466 |
1466 |
0.37 |
5.03 |
0.75 |
0.86 |
9 |
E' |
1466 |
1466 |
0.37 |
5.02 |
0.75 |
0.86 |
10 |
E' |
1029 |
1029 |
7.28 |
0.86 |
0.75 |
0.86 |
10 |
E' |
1029 |
1029 |
7.28 |
0.85 |
0.75 |
0.86 |
11 |
E' |
894 |
894 |
18.86 |
7.10 |
0.75 |
0.86 |
11 |
E' |
894 |
894 |
18.86 |
7.10 |
0.75 |
0.86 |
12 |
E" |
3208 |
3208 |
0.00 |
106.43 |
0.75 |
0.86 |
12 |
E" |
3208 |
3208 |
0.00 |
106.47 |
0.75 |
0.86 |
13 |
E" |
1200 |
1200 |
0.00 |
1.16 |
0.75 |
0.86 |
13 |
E" |
1200 |
1200 |
0.00 |
1.16 |
0.75 |
0.86 |
14 |
E" |
720 |
720 |
0.00 |
0.47 |
0.75 |
0.86 |
14 |
E" |
720 |
720 |
0.00 |
0.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17709.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17709.9 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 TPSSh/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.419 |
|
|
|
2 |
C |
1.419 |
|
|
|
3 |
C |
1.419 |
|
|
|
4 |
H |
-0.710 |
|
|
|
5 |
H |
-0.710 |
|
|
|
6 |
H |
-0.710 |
|
|
|
7 |
H |
-0.710 |
|
|
|
8 |
H |
-0.710 |
|
|
|
9 |
H |
-0.710 |
|
|
|
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.759 |
0.000 |
0.000 |
y |
0.000 |
5.759 |
0.000 |
z |
0.000 |
0.000 |
5.056 |
<r2> (average value of r
2) Å
2
<r2> |
44.068 |
(<r2>)1/2 |
6.638 |