Vibrational Frequencies calculated at PBEPBEultrafine/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3011 |
2979 |
16.99 |
228.70 |
0.10 |
0.18 |
2 |
A1 |
1504 |
1489 |
3.22 |
2.23 |
0.75 |
0.86 |
3 |
A1 |
1278 |
1264 |
13.00 |
24.14 |
0.16 |
0.28 |
4 |
A1 |
1102 |
1091 |
0.06 |
1.06 |
0.73 |
0.84 |
5 |
A1 |
884 |
875 |
64.02 |
11.01 |
0.74 |
0.85 |
6 |
A2 |
3082 |
3050 |
0.00 |
130.32 |
0.75 |
0.86 |
7 |
A2 |
1145 |
1134 |
0.00 |
3.51 |
0.75 |
0.86 |
8 |
A2 |
1010 |
1000 |
0.00 |
0.10 |
0.75 |
0.86 |
9 |
B1 |
3098 |
3066 |
79.81 |
21.75 |
0.75 |
0.86 |
10 |
B1 |
1138 |
1126 |
2.42 |
13.15 |
0.75 |
0.86 |
11 |
B1 |
797 |
788 |
0.03 |
8.58 |
0.75 |
0.86 |
12 |
B2 |
3003 |
2972 |
54.03 |
12.71 |
0.75 |
0.86 |
13 |
B2 |
1466 |
1451 |
0.11 |
7.27 |
0.75 |
0.86 |
14 |
B2 |
1085 |
1074 |
3.89 |
3.14 |
0.75 |
0.86 |
15 |
B2 |
829 |
820 |
14.92 |
2.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12215.9 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12088.8 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 PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.255 |
|
|
|
2 |
C |
-0.297 |
|
|
|
3 |
C |
-0.297 |
|
|
|
4 |
H |
0.212 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
H |
0.212 |
|
|
|
7 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.835 |
1.835 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.359 |
0.000 |
0.000 |
y |
0.000 |
-16.644 |
0.000 |
z |
0.000 |
0.000 |
-20.659 |
|
Traceless |
| x | y | z |
x |
1.292 |
0.000 |
0.000 |
y |
0.000 |
2.365 |
0.000 |
z |
0.000 |
0.000 |
-3.657 |
|
Polar |
3z2-r2 | -7.314 |
x2-y2 | -0.715 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.504 |
0.000 |
0.000 |
y |
0.000 |
4.490 |
0.000 |
z |
0.000 |
0.000 |
3.004 |
<r2> (average value of r
2) Å
2
<r2> |
36.851 |
(<r2>)1/2 |
6.070 |