Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3236 |
3082 |
8.10 |
|
|
|
2 |
A |
3154 |
3004 |
17.13 |
|
|
|
3 |
A |
3135 |
2985 |
17.43 |
|
|
|
4 |
A |
3063 |
2916 |
38.70 |
|
|
|
5 |
A |
2241 |
2134 |
749.31 |
|
|
|
6 |
A |
1517 |
1445 |
6.46 |
|
|
|
7 |
A |
1490 |
1419 |
8.37 |
|
|
|
8 |
A |
1438 |
1369 |
2.95 |
|
|
|
9 |
A |
1425 |
1357 |
11.19 |
|
|
|
10 |
A |
1168 |
1112 |
0.98 |
|
|
|
11 |
A |
1091 |
1039 |
9.28 |
|
|
|
12 |
A |
1053 |
1003 |
0.61 |
|
|
|
13 |
A |
912 |
868 |
4.04 |
|
|
|
14 |
A |
651 |
620 |
6.18 |
|
|
|
15 |
A |
550 |
524 |
67.87 |
|
|
|
16 |
A |
501 |
477 |
8.01 |
|
|
|
17 |
A |
211 |
201 |
2.38 |
|
|
|
18 |
A |
58 |
55 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13446.6 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 12805.2 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.295 |
|
|
|
2 |
C |
-0.014 |
|
|
|
3 |
C |
-0.549 |
|
|
|
4 |
O |
-0.448 |
|
|
|
5 |
H |
0.201 |
|
|
|
6 |
H |
0.169 |
|
|
|
7 |
H |
0.173 |
|
|
|
8 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.007 |
0.467 |
-0.000 |
2.061 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.445 |
-1.022 |
-0.000 |
y |
-1.022 |
-21.989 |
-0.000 |
z |
-0.000 |
-0.000 |
-25.117 |
|
Traceless |
| x | y | z |
x |
-2.892 |
-1.022 |
-0.000 |
y |
-1.022 |
3.792 |
-0.000 |
z |
-0.000 |
-0.000 |
-0.900 |
|
Polar |
3z2-r2 | -1.800 |
x2-y2 | -4.456 |
xy | -1.022 |
xz | -0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.046 |
0.837 |
0.000 |
y |
0.837 |
4.461 |
0.000 |
z |
0.000 |
0.000 |
4.076 |
<r2> (average value of r
2) Å
2
<r2> |
87.480 |
(<r2>)1/2 |
9.353 |