Vibrational Frequencies calculated at wB97X-D/6-31G
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 |
3202 |
3202 |
21.88 |
|
|
|
2 |
A |
3190 |
3190 |
4.94 |
|
|
|
3 |
A |
3171 |
3171 |
12.33 |
|
|
|
4 |
A |
3111 |
3111 |
18.50 |
|
|
|
5 |
A |
3108 |
3108 |
34.55 |
|
|
|
6 |
A |
3100 |
3100 |
6.32 |
|
|
|
7 |
A |
1838 |
1838 |
343.29 |
|
|
|
8 |
A |
1571 |
1571 |
0.91 |
|
|
|
9 |
A |
1553 |
1553 |
8.88 |
|
|
|
10 |
A |
1516 |
1516 |
13.40 |
|
|
|
11 |
A |
1418 |
1418 |
6.88 |
|
|
|
12 |
A |
1394 |
1394 |
0.66 |
|
|
|
13 |
A |
1350 |
1350 |
4.77 |
|
|
|
14 |
A |
1281 |
1281 |
7.24 |
|
|
|
15 |
A |
1254 |
1254 |
4.22 |
|
|
|
16 |
A |
1215 |
1215 |
2.94 |
|
|
|
17 |
A |
1185 |
1185 |
244.41 |
|
|
|
18 |
A |
1135 |
1135 |
9.55 |
|
|
|
19 |
A |
1073 |
1073 |
24.50 |
|
|
|
20 |
A |
1020 |
1020 |
57.77 |
|
|
|
21 |
A |
956 |
956 |
8.02 |
|
|
|
22 |
A |
928 |
928 |
9.71 |
|
|
|
23 |
A |
896 |
896 |
19.38 |
|
|
|
24 |
A |
817 |
817 |
8.39 |
|
|
|
25 |
A |
687 |
687 |
5.03 |
|
|
|
26 |
A |
654 |
654 |
7.00 |
|
|
|
27 |
A |
536 |
536 |
4.34 |
|
|
|
28 |
A |
486 |
486 |
3.56 |
|
|
|
29 |
A |
198 |
198 |
3.78 |
|
|
|
30 |
A |
144 |
144 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21991.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21991.6 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.549 |
|
|
|
2 |
C |
-0.405 |
|
|
|
3 |
C |
-0.360 |
|
|
|
4 |
C |
-0.067 |
|
|
|
5 |
O |
-0.500 |
|
|
|
6 |
O |
-0.410 |
|
|
|
7 |
H |
0.217 |
|
|
|
8 |
H |
0.214 |
|
|
|
9 |
H |
0.192 |
|
|
|
10 |
H |
0.184 |
|
|
|
11 |
H |
0.199 |
|
|
|
12 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.862 |
2.036 |
0.463 |
5.291 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.560 |
2.297 |
0.282 |
y |
2.297 |
-35.598 |
-0.146 |
z |
0.282 |
-0.146 |
-33.266 |
|
Traceless |
| x | y | z |
x |
-6.128 |
2.297 |
0.282 |
y |
2.297 |
1.315 |
-0.146 |
z |
0.282 |
-0.146 |
4.813 |
|
Polar |
3z2-r2 | 9.626 |
x2-y2 | -4.962 |
xy | 2.297 |
xz | 0.282 |
yz | -0.146 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.948 |
0.495 |
-0.127 |
y |
0.495 |
6.029 |
0.036 |
z |
-0.127 |
0.036 |
5.060 |
<r2> (average value of r
2) Å
2
<r2> |
142.324 |
(<r2>)1/2 |
11.930 |