Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
3795 |
3671 |
40.81 |
|
|
|
2 |
A' |
3185 |
3082 |
2.40 |
|
|
|
3 |
A' |
3094 |
2993 |
17.56 |
|
|
|
4 |
A' |
2048 |
1982 |
29.16 |
|
|
|
5 |
A' |
1501 |
1453 |
53.83 |
|
|
|
6 |
A' |
1415 |
1369 |
56.35 |
|
|
|
7 |
A' |
1274 |
1232 |
4.90 |
|
|
|
8 |
A' |
1193 |
1154 |
125.29 |
|
|
|
9 |
A' |
986 |
954 |
129.44 |
|
|
|
10 |
A' |
933 |
903 |
35.97 |
|
|
|
11 |
A' |
629 |
608 |
21.24 |
|
|
|
12 |
A' |
217 |
210 |
0.52 |
|
|
|
13 |
A" |
3158 |
3055 |
4.90 |
|
|
|
14 |
A" |
1039 |
1005 |
2.27 |
|
|
|
15 |
A" |
901 |
872 |
26.13 |
|
|
|
16 |
A" |
636 |
616 |
0.19 |
|
|
|
17 |
A" |
408 |
395 |
103.55 |
|
|
|
18 |
A" |
269 |
260 |
2.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13339.9 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12906.4 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.449 |
|
|
|
2 |
C |
0.722 |
|
|
|
3 |
C |
-0.915 |
|
|
|
4 |
O |
-0.353 |
|
|
|
5 |
H |
0.358 |
|
|
|
6 |
H |
0.249 |
|
|
|
7 |
H |
0.249 |
|
|
|
8 |
H |
0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.953 |
0.833 |
0.000 |
1.265 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.635 |
0.730 |
0.000 |
y |
0.730 |
-25.013 |
0.000 |
z |
0.000 |
0.000 |
-24.934 |
|
Traceless |
| x | y | z |
x |
3.339 |
0.730 |
0.000 |
y |
0.730 |
-1.729 |
0.000 |
z |
0.000 |
0.000 |
-1.610 |
|
Polar |
3z2-r2 | -3.220 |
x2-y2 | 3.378 |
xy | 0.730 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.248 |
-1.888 |
0.000 |
y |
-1.888 |
9.783 |
0.000 |
z |
0.000 |
0.000 |
4.787 |
<r2> (average value of r
2) Å
2
<r2> |
87.828 |
(<r2>)1/2 |
9.372 |