Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3090 |
3029 |
0.00 |
309.44 |
0.05 |
0.10 |
2 |
A1 |
1476 |
1447 |
0.00 |
27.41 |
0.60 |
0.75 |
3 |
A1 |
1099 |
1078 |
0.00 |
48.29 |
0.31 |
0.47 |
4 |
B1 |
871 |
854 |
0.00 |
22.06 |
0.75 |
0.86 |
5 |
B2 |
3086 |
3025 |
10.75 |
51.99 |
0.75 |
0.86 |
6 |
B2 |
2027 |
1987 |
46.50 |
0.02 |
0.75 |
0.86 |
7 |
B2 |
1424 |
1396 |
1.90 |
0.31 |
0.75 |
0.86 |
8 |
E |
3156 |
3094 |
7.00 |
115.18 |
0.75 |
0.86 |
8 |
E |
3156 |
3094 |
7.00 |
115.18 |
0.75 |
0.86 |
9 |
E |
1011 |
991 |
0.00 |
0.22 |
0.75 |
0.86 |
9 |
E |
1011 |
991 |
0.00 |
0.22 |
0.75 |
0.86 |
10 |
E |
821 |
805 |
57.52 |
0.00 |
0.75 |
0.86 |
10 |
E |
821 |
805 |
57.52 |
0.00 |
0.75 |
0.86 |
11 |
E |
367 |
360 |
2.84 |
2.90 |
0.75 |
0.86 |
11 |
E |
367 |
360 |
2.84 |
2.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11890.9 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 11657.9 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.371 |
|
|
|
2 |
C |
-0.529 |
|
|
|
3 |
C |
-0.529 |
|
|
|
4 |
H |
0.171 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.171 |
|
|
|
7 |
H |
0.171 |
|
|
|
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 |
-18.778 |
0.000 |
0.000 |
y |
0.000 |
-18.778 |
0.000 |
z |
0.000 |
0.000 |
-15.401 |
|
Traceless |
| x | y | z |
x |
-1.689 |
0.000 |
0.000 |
y |
0.000 |
-1.689 |
0.000 |
z |
0.000 |
0.000 |
3.378 |
|
Polar |
3z2-r2 | 6.755 |
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 |
2.623 |
0.000 |
0.000 |
y |
0.000 |
2.623 |
0.000 |
z |
0.000 |
0.000 |
8.559 |
<r2> (average value of r
2) Å
2
<r2> |
49.396 |
(<r2>)1/2 |
7.028 |