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' |
3733 |
3585 |
23.78 |
|
|
|
2 |
A' |
3209 |
3082 |
6.53 |
|
|
|
3 |
A' |
3116 |
2992 |
22.61 |
|
|
|
4 |
A' |
2078 |
1995 |
36.91 |
|
|
|
5 |
A' |
1531 |
1470 |
47.99 |
|
|
|
6 |
A' |
1440 |
1383 |
65.69 |
|
|
|
7 |
A' |
1302 |
1251 |
2.83 |
|
|
|
8 |
A' |
1212 |
1164 |
127.54 |
|
|
|
9 |
A' |
1002 |
962 |
114.29 |
|
|
|
10 |
A' |
922 |
885 |
36.34 |
|
|
|
11 |
A' |
630 |
605 |
17.65 |
|
|
|
12 |
A' |
219 |
210 |
1.23 |
|
|
|
13 |
A" |
3178 |
3052 |
12.95 |
|
|
|
14 |
A" |
1052 |
1010 |
0.62 |
|
|
|
15 |
A" |
903 |
868 |
24.14 |
|
|
|
16 |
A" |
631 |
606 |
1.00 |
|
|
|
17 |
A" |
443 |
425 |
123.63 |
|
|
|
18 |
A" |
280 |
269 |
1.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13440.3 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12906.8 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 |
-0.071 |
|
|
|
2 |
C |
0.257 |
|
|
|
3 |
C |
-0.507 |
|
|
|
4 |
O |
-0.574 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.162 |
|
|
|
7 |
H |
0.162 |
|
|
|
8 |
H |
0.404 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.010 |
0.718 |
0.000 |
1.239 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.786 |
1.038 |
0.000 |
y |
1.038 |
-24.369 |
0.000 |
z |
0.000 |
0.000 |
-24.053 |
|
Traceless |
| x | y | z |
x |
3.425 |
1.038 |
0.000 |
y |
1.038 |
-1.950 |
0.000 |
z |
0.000 |
0.000 |
-1.476 |
|
Polar |
3z2-r2 | -2.951 |
x2-y2 | 3.583 |
xy | 1.038 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.486 |
-2.222 |
0.000 |
y |
-2.222 |
8.242 |
0.000 |
z |
0.000 |
0.000 |
2.879 |
<r2> (average value of r
2) Å
2
<r2> |
87.969 |
(<r2>)1/2 |
9.379 |