Vibrational Frequencies calculated at B97D3/cc-pVQZ
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 |
3235 |
3235 |
0.43 |
164.05 |
0.14 |
0.24 |
2 |
A1 |
2977 |
2977 |
86.69 |
162.37 |
0.13 |
0.24 |
3 |
A1 |
1697 |
1697 |
15.50 |
50.31 |
0.11 |
0.19 |
4 |
A1 |
1497 |
1497 |
3.03 |
15.08 |
0.21 |
0.34 |
5 |
A1 |
1134 |
1134 |
0.92 |
14.21 |
0.12 |
0.21 |
6 |
A1 |
903 |
903 |
3.92 |
4.91 |
0.62 |
0.76 |
7 |
A2 |
999 |
999 |
0.00 |
4.62 |
0.75 |
0.86 |
8 |
A2 |
834 |
834 |
0.00 |
0.15 |
0.75 |
0.86 |
9 |
B1 |
3036 |
3036 |
54.70 |
115.40 |
0.75 |
0.86 |
10 |
B1 |
1097 |
1097 |
1.60 |
0.55 |
0.75 |
0.86 |
11 |
B1 |
577 |
577 |
72.83 |
0.50 |
0.75 |
0.86 |
12 |
B2 |
3191 |
3191 |
0.84 |
89.57 |
0.75 |
0.86 |
13 |
B2 |
1048 |
1048 |
26.26 |
0.02 |
0.75 |
0.86 |
14 |
B2 |
1008 |
1008 |
30.09 |
0.00 |
0.75 |
0.86 |
15 |
B2 |
789 |
789 |
15.19 |
14.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12010.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12010.9 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.116 |
|
|
|
2 |
C |
-0.199 |
|
|
|
3 |
C |
-0.199 |
|
|
|
4 |
H |
0.169 |
|
|
|
5 |
H |
0.169 |
|
|
|
6 |
H |
0.088 |
|
|
|
7 |
H |
0.088 |
|
|
|
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 |
-0.477 |
0.477 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.418 |
0.000 |
0.000 |
y |
0.000 |
-16.926 |
0.000 |
z |
0.000 |
0.000 |
-18.682 |
|
Traceless |
| x | y | z |
x |
-1.614 |
0.000 |
0.000 |
y |
0.000 |
2.124 |
0.000 |
z |
0.000 |
0.000 |
-0.510 |
|
Polar |
3z2-r2 | -1.020 |
x2-y2 | -2.492 |
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 |
3.942 |
0.000 |
0.000 |
y |
0.000 |
5.483 |
0.000 |
z |
0.000 |
0.000 |
5.667 |
<r2> (average value of r
2) Å
2
<r2> |
36.996 |
(<r2>)1/2 |
6.082 |