Vibrational Frequencies calculated at wB97X-D/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 |
A' |
3480 |
3329 |
47.77 |
|
|
|
2 |
A' |
3175 |
3037 |
7.37 |
|
|
|
3 |
A' |
3059 |
2926 |
0.86 |
|
|
|
4 |
A' |
2231 |
2134 |
55.32 |
|
|
|
5 |
A' |
1828 |
1749 |
210.91 |
|
|
|
6 |
A' |
1470 |
1406 |
16.86 |
|
|
|
7 |
A' |
1401 |
1340 |
48.24 |
|
|
|
8 |
A' |
1220 |
1167 |
154.46 |
|
|
|
9 |
A' |
993 |
950 |
30.04 |
|
|
|
10 |
A' |
749 |
717 |
17.29 |
|
|
|
11 |
A' |
704 |
673 |
40.05 |
|
|
|
12 |
A' |
610 |
584 |
16.50 |
|
|
|
13 |
A' |
446 |
426 |
2.18 |
|
|
|
14 |
A' |
178 |
170 |
4.45 |
|
|
|
15 |
A" |
3133 |
2996 |
5.36 |
|
|
|
16 |
A" |
1470 |
1406 |
11.88 |
|
|
|
17 |
A" |
1051 |
1005 |
7.27 |
|
|
|
18 |
A" |
757 |
724 |
30.94 |
|
|
|
19 |
A" |
607 |
580 |
6.11 |
|
|
|
20 |
A" |
234 |
224 |
2.61 |
|
|
|
21 |
A" |
122 |
116 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14457.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 13828.9 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.348 |
|
|
|
2 |
C |
0.161 |
|
|
|
3 |
O |
-0.263 |
|
|
|
4 |
C |
0.020 |
|
|
|
5 |
C |
-0.152 |
|
|
|
6 |
H |
0.152 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.149 |
|
|
|
9 |
H |
0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.012 |
-2.209 |
0.000 |
2.988 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.080 |
4.831 |
0.000 |
y |
4.831 |
-25.974 |
0.000 |
z |
0.000 |
0.000 |
-28.955 |
|
Traceless |
| x | y | z |
x |
-1.615 |
4.831 |
0.000 |
y |
4.831 |
3.043 |
0.000 |
z |
0.000 |
0.000 |
-1.428 |
|
Polar |
3z2-r2 | -2.855 |
x2-y2 | -3.105 |
xy | 4.831 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.743 |
0.904 |
0.000 |
y |
0.904 |
9.055 |
0.000 |
z |
0.000 |
0.000 |
3.842 |
<r2> (average value of r
2) Å
2
<r2> |
116.705 |
(<r2>)1/2 |
10.803 |