Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ
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' |
3783 |
3660 |
37.82 |
|
|
|
2 |
A' |
3240 |
3135 |
6.62 |
|
|
|
3 |
A' |
3187 |
3084 |
4.02 |
|
|
|
4 |
A' |
3143 |
3041 |
5.40 |
|
|
|
5 |
A' |
1695 |
1640 |
176.82 |
|
|
|
6 |
A' |
1450 |
1403 |
15.08 |
|
|
|
7 |
A' |
1350 |
1306 |
9.04 |
|
|
|
8 |
A' |
1324 |
1281 |
1.79 |
|
|
|
9 |
A' |
1117 |
1080 |
186.52 |
|
|
|
10 |
A' |
960 |
929 |
16.18 |
|
|
|
11 |
A' |
491 |
475 |
12.00 |
|
|
|
12 |
A" |
999 |
967 |
30.91 |
|
|
|
13 |
A" |
841 |
814 |
67.57 |
|
|
|
14 |
A" |
713 |
690 |
2.04 |
|
|
|
15 |
A" |
458 |
443 |
90.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12376.1 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 11973.8 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.706 |
|
|
|
2 |
C |
-0.219 |
|
|
|
3 |
O |
-0.391 |
|
|
|
4 |
H |
0.357 |
|
|
|
5 |
H |
0.252 |
|
|
|
6 |
H |
0.572 |
|
|
|
7 |
H |
0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.540 |
-0.807 |
0.000 |
0.971 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.446 |
1.176 |
0.000 |
y |
1.176 |
-14.702 |
0.000 |
z |
0.000 |
0.000 |
-21.133 |
|
Traceless |
| x | y | z |
x |
-2.529 |
1.176 |
0.000 |
y |
1.176 |
6.087 |
0.000 |
z |
0.000 |
0.000 |
-3.559 |
|
Polar |
3z2-r2 | -7.118 |
x2-y2 | -5.744 |
xy | 1.176 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.228 |
-0.233 |
0.000 |
y |
-0.233 |
4.721 |
0.000 |
z |
0.000 |
0.000 |
3.799 |
<r2> (average value of r
2) Å
2
<r2> |
46.107 |
(<r2>)1/2 |
6.790 |