Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
3282 |
3117 |
1.65 |
|
|
|
2 |
A' |
3170 |
3010 |
12.18 |
|
|
|
3 |
A' |
3076 |
2921 |
7.61 |
|
|
|
4 |
A' |
3065 |
2911 |
19.62 |
|
|
|
5 |
A' |
1707 |
1621 |
0.31 |
|
|
|
6 |
A' |
1550 |
1472 |
11.47 |
|
|
|
7 |
A' |
1457 |
1384 |
6.13 |
|
|
|
8 |
A' |
1327 |
1260 |
2.46 |
|
|
|
9 |
A' |
1141 |
1084 |
13.25 |
|
|
|
10 |
A' |
957 |
908 |
0.93 |
|
|
|
11 |
A' |
828 |
786 |
15.72 |
|
|
|
12 |
A' |
427 |
405 |
8.29 |
|
|
|
13 |
A" |
3124 |
2966 |
16.74 |
|
|
|
14 |
A" |
1555 |
1477 |
11.75 |
|
|
|
15 |
A" |
1103 |
1048 |
0.07 |
|
|
|
16 |
A" |
869 |
826 |
0.70 |
|
|
|
17 |
A" |
634 |
602 |
77.56 |
|
|
|
18 |
A" |
192 |
183 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14731.4 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 13989.0 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.306 |
|
|
|
2 |
C |
-0.179 |
|
|
|
3 |
C |
-0.662 |
|
|
|
4 |
H |
0.229 |
|
|
|
5 |
H |
0.224 |
|
|
|
6 |
H |
0.235 |
|
|
|
7 |
H |
0.229 |
|
|
|
8 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.512 |
0.486 |
0.000 |
0.706 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.696 |
1.197 |
0.000 |
y |
1.197 |
-18.095 |
0.000 |
z |
0.000 |
0.000 |
-20.848 |
|
Traceless |
| x | y | z |
x |
1.775 |
1.197 |
0.000 |
y |
1.197 |
1.177 |
0.000 |
z |
0.000 |
0.000 |
-2.952 |
|
Polar |
3z2-r2 | -5.905 |
x2-y2 | 0.399 |
xy | 1.197 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.059 |
0.447 |
0.000 |
y |
0.447 |
3.716 |
0.000 |
z |
0.000 |
0.000 |
2.464 |
<r2> (average value of r
2) Å
2
<r2> |
51.130 |
(<r2>)1/2 |
7.151 |