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' |
3093 |
3032 |
0.00 |
|
|
|
2 |
A1' |
1543 |
1513 |
0.00 |
|
|
|
3 |
A1' |
1145 |
1123 |
0.00 |
|
|
|
4 |
A1' |
912 |
894 |
0.00 |
|
|
|
5 |
A1" |
900 |
882 |
0.00 |
|
|
|
6 |
A2' |
3170 |
3108 |
0.00 |
|
|
|
7 |
A2' |
967 |
948 |
0.00 |
|
|
|
8 |
A2" |
1101 |
1080 |
20.64 |
|
|
|
9 |
A2" |
633 |
620 |
106.36 |
|
|
|
10 |
E' |
3173 |
3110 |
19.46 |
|
|
|
10 |
E' |
3173 |
3110 |
19.44 |
|
|
|
11 |
E' |
3088 |
3028 |
33.48 |
|
|
|
11 |
E' |
3088 |
3028 |
33.50 |
|
|
|
12 |
E' |
1492 |
1463 |
0.91 |
|
|
|
12 |
E' |
1492 |
1463 |
0.92 |
|
|
|
13 |
E' |
1223 |
1199 |
0.66 |
|
|
|
13 |
E' |
1223 |
1199 |
0.65 |
|
|
|
14 |
E' |
1101 |
1080 |
0.97 |
|
|
|
14 |
E' |
1101 |
1080 |
0.97 |
|
|
|
15 |
E' |
537 |
526 |
0.27 |
|
|
|
15 |
E' |
537 |
526 |
0.27 |
|
|
|
16 |
E" |
1148 |
1125 |
0.00 |
|
|
|
16 |
E" |
1148 |
1125 |
0.00 |
|
|
|
17 |
E" |
1051 |
1030 |
0.00 |
|
|
|
17 |
E" |
1051 |
1030 |
0.00 |
|
|
|
18 |
E" |
741 |
726 |
0.00 |
|
|
|
18 |
E" |
741 |
726 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20285.0 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19887.4 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 |
-0.370 |
|
|
|
2 |
C |
0.065 |
|
|
|
3 |
C |
-0.370 |
|
|
|
4 |
C |
-0.370 |
|
|
|
5 |
C |
0.065 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
H |
0.163 |
|
|
|
8 |
H |
0.163 |
|
|
|
9 |
H |
0.163 |
|
|
|
10 |
H |
0.163 |
|
|
|
11 |
H |
0.163 |
|
|
|
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 |
-27.162 |
0.000 |
0.000 |
y |
0.000 |
-27.162 |
0.000 |
z |
0.000 |
0.000 |
-35.599 |
|
Traceless |
| x | y | z |
x |
4.219 |
0.000 |
0.000 |
y |
0.000 |
4.219 |
0.000 |
z |
0.000 |
0.000 |
-8.438 |
|
Polar |
3z2-r2 | -16.876 |
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 |
7.354 |
0.000 |
0.000 |
y |
0.000 |
7.354 |
0.000 |
z |
0.000 |
0.000 |
5.426 |
<r2> (average value of r
2) Å
2
<r2> |
83.031 |
(<r2>)1/2 |
9.112 |