Vibrational Frequencies calculated at M06-2X/6-31+G**
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' |
3181 |
3029 |
0.00 |
281.41 |
0.04 |
0.07 |
2 |
A1' |
1541 |
1467 |
0.00 |
2.20 |
0.22 |
0.36 |
3 |
A1' |
1244 |
1184 |
0.00 |
43.75 |
0.08 |
0.15 |
4 |
A1" |
1152 |
1097 |
0.00 |
0.00 |
0.75 |
0.86 |
5 |
A2' |
1087 |
1035 |
0.00 |
0.00 |
0.75 |
0.86 |
6 |
A2" |
3273 |
3117 |
24.60 |
0.00 |
0.75 |
0.86 |
7 |
A2" |
862 |
821 |
0.72 |
0.00 |
0.75 |
0.86 |
8 |
E' |
3174 |
3022 |
18.92 |
25.00 |
0.75 |
0.86 |
8 |
E' |
3174 |
3022 |
18.92 |
25.03 |
0.75 |
0.86 |
9 |
E' |
1476 |
1405 |
1.14 |
7.34 |
0.75 |
0.86 |
9 |
E' |
1476 |
1405 |
1.15 |
7.28 |
0.75 |
0.86 |
10 |
E' |
1060 |
1009 |
11.68 |
0.72 |
0.75 |
0.86 |
10 |
E' |
1060 |
1009 |
11.67 |
0.69 |
0.75 |
0.86 |
11 |
E' |
924 |
880 |
26.15 |
11.57 |
0.75 |
0.86 |
11 |
E' |
924 |
880 |
26.13 |
11.55 |
0.75 |
0.86 |
12 |
E" |
3256 |
3100 |
0.00 |
102.45 |
0.75 |
0.86 |
12 |
E" |
3256 |
3100 |
0.00 |
102.50 |
0.75 |
0.86 |
13 |
E" |
1212 |
1154 |
0.00 |
4.56 |
0.75 |
0.86 |
13 |
E" |
1212 |
1154 |
0.00 |
4.52 |
0.75 |
0.86 |
14 |
E" |
745 |
709 |
0.00 |
0.43 |
0.75 |
0.86 |
14 |
E" |
745 |
709 |
0.00 |
0.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18016.6 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 17155.4 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.327 |
|
|
|
2 |
C |
-0.327 |
|
|
|
3 |
C |
-0.327 |
|
|
|
4 |
H |
0.163 |
|
|
|
5 |
H |
0.163 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
H |
0.163 |
|
|
|
8 |
H |
0.163 |
|
|
|
9 |
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 |
-20.925 |
0.000 |
0.000 |
y |
0.000 |
-20.925 |
0.000 |
z |
0.000 |
0.000 |
-18.424 |
|
Traceless |
| x | y | z |
x |
-1.251 |
0.000 |
0.000 |
y |
0.000 |
-1.251 |
0.000 |
z |
0.000 |
0.000 |
2.502 |
|
Polar |
3z2-r2 | 5.003 |
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 |
5.156 |
0.000 |
0.000 |
y |
0.000 |
5.157 |
0.000 |
z |
0.000 |
0.000 |
4.624 |
<r2> (average value of r
2) Å
2
<r2> |
43.777 |
(<r2>)1/2 |
6.616 |