Vibrational Frequencies calculated at B3LYP/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 |
A' |
3257 |
3128 |
2.60 |
|
|
|
2 |
A' |
3140 |
3015 |
19.81 |
|
|
|
3 |
A' |
3041 |
2921 |
22.61 |
|
|
|
4 |
A' |
3032 |
2912 |
24.33 |
|
|
|
5 |
A' |
1704 |
1636 |
1.92 |
|
|
|
6 |
A' |
1514 |
1454 |
6.86 |
|
|
|
7 |
A' |
1433 |
1376 |
0.85 |
|
|
|
8 |
A' |
1288 |
1237 |
0.80 |
|
|
|
9 |
A' |
1126 |
1081 |
8.21 |
|
|
|
10 |
A' |
942 |
905 |
1.46 |
|
|
|
11 |
A' |
814 |
782 |
16.98 |
|
|
|
12 |
A' |
409 |
393 |
7.77 |
|
|
|
13 |
A" |
3089 |
2967 |
25.80 |
|
|
|
14 |
A" |
1514 |
1454 |
6.26 |
|
|
|
15 |
A" |
1074 |
1031 |
0.72 |
|
|
|
16 |
A" |
807 |
775 |
2.03 |
|
|
|
17 |
A" |
614 |
589 |
54.27 |
|
|
|
18 |
A" |
201 |
193 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14500.0 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 13924.3 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.105 |
|
|
|
2 |
C |
-0.199 |
|
|
|
3 |
C |
-0.472 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
H |
0.156 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
H |
0.157 |
|
|
|
8 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.519 |
0.451 |
0.000 |
0.687 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.936 |
1.060 |
0.000 |
y |
1.060 |
-18.191 |
0.000 |
z |
0.000 |
0.000 |
-20.453 |
|
Traceless |
| x | y | z |
x |
1.386 |
1.060 |
0.000 |
y |
1.060 |
1.003 |
0.000 |
z |
0.000 |
0.000 |
-2.389 |
|
Polar |
3z2-r2 | -4.779 |
x2-y2 | 0.256 |
xy | 1.060 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.415 |
0.521 |
0.000 |
y |
0.521 |
4.075 |
0.000 |
z |
0.000 |
0.000 |
2.831 |
<r2> (average value of r
2) Å
2
<r2> |
51.383 |
(<r2>)1/2 |
7.168 |