Vibrational Frequencies calculated at wB97X-D/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' |
3160 |
3160 |
0.00 |
294.51 |
0.03 |
0.05 |
2 |
A1' |
1532 |
1532 |
0.00 |
2.12 |
0.70 |
0.83 |
3 |
A1' |
1219 |
1219 |
0.00 |
73.66 |
0.07 |
0.13 |
4 |
A1" |
1160 |
1160 |
0.00 |
0.00 |
0.75 |
0.86 |
5 |
A2' |
1100 |
1100 |
0.00 |
0.00 |
0.75 |
0.86 |
6 |
A2" |
3251 |
3251 |
28.79 |
0.00 |
0.75 |
0.86 |
7 |
A2" |
865 |
865 |
0.58 |
0.00 |
0.75 |
0.86 |
8 |
E' |
3150 |
3150 |
22.80 |
28.67 |
0.75 |
0.86 |
8 |
E' |
3150 |
3150 |
22.78 |
28.34 |
0.75 |
0.86 |
9 |
E' |
1481 |
1481 |
1.55 |
6.16 |
0.75 |
0.86 |
9 |
E' |
1481 |
1481 |
1.55 |
6.36 |
0.75 |
0.86 |
10 |
E' |
1064 |
1064 |
8.42 |
0.60 |
0.75 |
0.86 |
10 |
E' |
1064 |
1064 |
8.41 |
0.58 |
0.75 |
0.86 |
11 |
E' |
898 |
898 |
22.07 |
11.46 |
0.75 |
0.86 |
11 |
E' |
898 |
898 |
22.06 |
11.42 |
0.75 |
0.86 |
12 |
E" |
3230 |
3230 |
0.00 |
96.16 |
0.75 |
0.86 |
12 |
E" |
3230 |
3230 |
0.00 |
96.00 |
0.75 |
0.86 |
13 |
E" |
1218 |
1218 |
0.00 |
2.56 |
0.75 |
0.86 |
13 |
E" |
1218 |
1218 |
0.00 |
2.62 |
0.75 |
0.86 |
14 |
E" |
751 |
751 |
0.00 |
0.12 |
0.75 |
0.86 |
14 |
E" |
751 |
751 |
0.00 |
0.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17935.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17935.2 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 wB97X-D/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.017 |
|
|
|
2 |
C |
-1.017 |
|
|
|
3 |
C |
-1.017 |
|
|
|
4 |
H |
0.509 |
|
|
|
5 |
H |
0.509 |
|
|
|
6 |
H |
0.509 |
|
|
|
7 |
H |
0.509 |
|
|
|
8 |
H |
0.509 |
|
|
|
9 |
H |
0.509 |
|
|
|
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 |
-20.644 |
0.000 |
0.000 |
y |
0.000 |
-20.644 |
0.000 |
z |
0.000 |
0.000 |
-18.318 |
|
Traceless |
| x | y | z |
x |
-1.163 |
0.000 |
0.000 |
y |
0.000 |
-1.163 |
0.000 |
z |
0.000 |
0.000 |
2.326 |
|
Polar |
3z2-r2 | 4.651 |
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 |
5.577 |
0.000 |
0.000 |
y |
0.000 |
5.578 |
0.000 |
z |
0.000 |
0.000 |
4.911 |
<r2> (average value of r
2) Å
2
<r2> |
43.490 |
(<r2>)1/2 |
6.595 |