Vibrational Frequencies calculated at mPW1PW91/6-31+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 |
A' |
3876 |
3689 |
45.78 |
|
|
|
2 |
A' |
3239 |
3083 |
2.79 |
|
|
|
3 |
A' |
3143 |
2992 |
15.51 |
|
|
|
4 |
A' |
2088 |
1987 |
32.96 |
|
|
|
5 |
A' |
1514 |
1441 |
73.39 |
|
|
|
6 |
A' |
1420 |
1352 |
53.33 |
|
|
|
7 |
A' |
1290 |
1228 |
22.03 |
|
|
|
8 |
A' |
1209 |
1150 |
125.80 |
|
|
|
9 |
A' |
1010 |
961 |
120.15 |
|
|
|
10 |
A' |
933 |
888 |
47.45 |
|
|
|
11 |
A' |
632 |
602 |
27.20 |
|
|
|
12 |
A' |
216 |
206 |
0.57 |
|
|
|
13 |
A" |
3220 |
3064 |
4.49 |
|
|
|
14 |
A" |
1037 |
987 |
1.11 |
|
|
|
15 |
A" |
905 |
861 |
31.44 |
|
|
|
16 |
A" |
637 |
606 |
0.51 |
|
|
|
17 |
A" |
419 |
399 |
130.09 |
|
|
|
18 |
A" |
274 |
260 |
4.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13530.7 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 12878.5 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.464 |
|
|
|
2 |
C |
0.487 |
|
|
|
3 |
C |
-0.461 |
|
|
|
4 |
O |
-0.451 |
|
|
|
5 |
H |
0.181 |
|
|
|
6 |
H |
0.175 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.358 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.041 |
0.912 |
0.000 |
1.384 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.272 |
0.816 |
0.000 |
y |
0.816 |
-24.952 |
0.000 |
z |
0.000 |
0.000 |
-24.836 |
|
Traceless |
| x | y | z |
x |
3.622 |
0.816 |
0.000 |
y |
0.816 |
-1.899 |
0.000 |
z |
0.000 |
0.000 |
-1.724 |
|
Polar |
3z2-r2 | -3.447 |
x2-y2 | 3.681 |
xy | 0.816 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.399 |
-2.149 |
0.000 |
y |
-2.149 |
9.199 |
0.000 |
z |
0.000 |
0.000 |
3.872 |
<r2> (average value of r
2) Å
2
<r2> |
87.985 |
(<r2>)1/2 |
9.380 |