Vibrational Frequencies calculated at BLYP/6-311G*
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 |
3193 |
3185 |
1.33 |
166.27 |
0.15 |
0.27 |
2 |
A1 |
2950 |
2943 |
87.83 |
148.10 |
0.17 |
0.28 |
3 |
A1 |
1678 |
1674 |
14.11 |
36.27 |
0.19 |
0.32 |
4 |
A1 |
1493 |
1489 |
3.19 |
16.67 |
0.24 |
0.39 |
5 |
A1 |
1113 |
1111 |
1.16 |
9.76 |
0.18 |
0.30 |
6 |
A1 |
889 |
886 |
4.17 |
7.00 |
0.58 |
0.73 |
7 |
A2 |
989 |
986 |
0.00 |
10.77 |
0.75 |
0.86 |
8 |
A2 |
806 |
804 |
0.00 |
0.02 |
0.75 |
0.86 |
9 |
B1 |
3009 |
3001 |
69.77 |
110.58 |
0.75 |
0.86 |
10 |
B1 |
1088 |
1085 |
1.18 |
2.61 |
0.75 |
0.86 |
11 |
B1 |
558 |
556 |
74.54 |
1.14 |
0.75 |
0.86 |
12 |
B2 |
3147 |
3139 |
4.12 |
97.09 |
0.75 |
0.86 |
13 |
B2 |
1024 |
1022 |
36.15 |
0.81 |
0.75 |
0.86 |
14 |
B2 |
986 |
983 |
33.65 |
0.21 |
0.75 |
0.86 |
15 |
B2 |
742 |
740 |
11.37 |
15.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11831.1 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 11801.5 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 BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.387 |
|
|
|
2 |
C |
-0.171 |
|
|
|
3 |
C |
-0.171 |
|
|
|
4 |
H |
0.179 |
|
|
|
5 |
H |
0.179 |
|
|
|
6 |
H |
0.185 |
|
|
|
7 |
H |
0.185 |
|
|
|
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 |
-0.501 |
0.501 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.565 |
0.000 |
0.000 |
y |
0.000 |
-17.105 |
0.000 |
z |
0.000 |
0.000 |
-18.664 |
|
Traceless |
| x | y | z |
x |
-1.680 |
0.000 |
0.000 |
y |
0.000 |
2.009 |
0.000 |
z |
0.000 |
0.000 |
-0.329 |
|
Polar |
3z2-r2 | -0.658 |
x2-y2 | -2.460 |
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 |
3.161 |
0.000 |
0.000 |
y |
0.000 |
5.030 |
0.000 |
z |
0.000 |
0.000 |
5.255 |
<r2> (average value of r
2) Å
2
<r2> |
37.501 |
(<r2>)1/2 |
6.124 |