Vibrational Frequencies calculated at B3LYP/cc-pVQZ
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' |
3252 |
3151 |
2.68 |
|
|
|
2 |
A' |
3140 |
3042 |
2.12 |
|
|
|
3 |
A' |
2936 |
2844 |
85.37 |
|
|
|
4 |
A' |
1550 |
1502 |
39.53 |
|
|
|
5 |
A' |
1475 |
1429 |
11.73 |
|
|
|
6 |
A' |
1401 |
1357 |
13.91 |
|
|
|
7 |
A' |
1160 |
1123 |
21.38 |
|
|
|
8 |
A' |
980 |
949 |
3.28 |
|
|
|
9 |
A' |
509 |
493 |
12.53 |
|
|
|
10 |
A" |
982 |
952 |
0.66 |
|
|
|
11 |
A" |
765 |
741 |
33.73 |
|
|
|
12 |
A" |
446 |
432 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9297.3 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 9007.3 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.209 |
|
|
|
2 |
H |
0.030 |
|
|
|
3 |
C |
-0.156 |
|
|
|
4 |
O |
-0.335 |
|
|
|
5 |
H |
0.117 |
|
|
|
6 |
H |
0.134 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.962 |
-0.006 |
0.000 |
2.962 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.598 |
-0.186 |
0.000 |
y |
-0.186 |
-16.461 |
0.000 |
z |
0.000 |
0.000 |
-18.428 |
|
Traceless |
| x | y | z |
x |
-2.153 |
-0.186 |
0.000 |
y |
-0.186 |
2.551 |
0.000 |
z |
0.000 |
0.000 |
-0.398 |
|
Polar |
3z2-r2 | -0.797 |
x2-y2 | -3.136 |
xy | -0.186 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.589 |
-0.381 |
0.000 |
y |
-0.381 |
4.376 |
0.000 |
z |
0.000 |
0.000 |
2.770 |
<r2> (average value of r
2) Å
2
<r2> |
42.056 |
(<r2>)1/2 |
6.485 |