Vibrational Frequencies calculated at PBEPBE/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' |
3506 |
3457 |
8.87 |
|
|
|
2 |
A' |
3218 |
3173 |
13.98 |
|
|
|
3 |
A' |
3174 |
3131 |
4.17 |
|
|
|
4 |
A' |
3113 |
3070 |
6.31 |
|
|
|
5 |
A' |
1663 |
1640 |
114.19 |
|
|
|
6 |
A' |
1434 |
1414 |
11.28 |
|
|
|
7 |
A' |
1348 |
1330 |
0.36 |
|
|
|
8 |
A' |
1304 |
1286 |
7.23 |
|
|
|
9 |
A' |
1067 |
1052 |
164.32 |
|
|
|
10 |
A' |
932 |
920 |
20.60 |
|
|
|
11 |
A' |
471 |
464 |
12.85 |
|
|
|
12 |
A" |
972 |
958 |
42.67 |
|
|
|
13 |
A" |
825 |
814 |
88.34 |
|
|
|
14 |
A" |
684 |
675 |
0.00 |
|
|
|
15 |
A" |
499 |
492 |
149.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12104.1 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 11937.1 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 PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.362 |
|
|
|
2 |
C |
0.102 |
|
|
|
3 |
O |
-0.550 |
|
|
|
4 |
H |
0.128 |
|
|
|
5 |
H |
0.146 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.366 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.791 |
-0.995 |
0.000 |
1.271 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.330 |
1.526 |
0.000 |
y |
1.526 |
-13.941 |
0.000 |
z |
0.000 |
0.000 |
-20.499 |
|
Traceless |
| x | y | z |
x |
-3.110 |
1.526 |
0.000 |
y |
1.526 |
6.474 |
0.000 |
z |
0.000 |
0.000 |
-3.363 |
|
Polar |
3z2-r2 | -6.727 |
x2-y2 | -6.389 |
xy | 1.526 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.303 |
-0.134 |
0.000 |
y |
-0.134 |
3.897 |
0.000 |
z |
0.000 |
0.000 |
1.348 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |