Vibrational Frequencies calculated at wB97X-D/CEP-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' |
3256 |
3256 |
30.57 |
|
|
|
2 |
A' |
3249 |
3249 |
27.26 |
|
|
|
3 |
A' |
3235 |
3235 |
18.41 |
|
|
|
4 |
A' |
3222 |
3222 |
9.13 |
|
|
|
5 |
A' |
3206 |
3206 |
0.93 |
|
|
|
6 |
A' |
1682 |
1682 |
7.23 |
|
|
|
7 |
A' |
1674 |
1674 |
8.55 |
|
|
|
8 |
A' |
1539 |
1539 |
64.60 |
|
|
|
9 |
A' |
1514 |
1514 |
36.76 |
|
|
|
10 |
A' |
1487 |
1487 |
95.88 |
|
|
|
11 |
A' |
1407 |
1407 |
23.96 |
|
|
|
12 |
A' |
1356 |
1356 |
6.28 |
|
|
|
13 |
A' |
1222 |
1222 |
22.96 |
|
|
|
14 |
A' |
1204 |
1204 |
2.53 |
|
|
|
15 |
A' |
1174 |
1174 |
135.66 |
|
|
|
16 |
A' |
1115 |
1115 |
8.31 |
|
|
|
17 |
A' |
1048 |
1048 |
3.34 |
|
|
|
18 |
A' |
1005 |
1005 |
0.10 |
|
|
|
19 |
A' |
827 |
827 |
25.19 |
|
|
|
20 |
A' |
664 |
664 |
16.38 |
|
|
|
21 |
A' |
614 |
614 |
0.03 |
|
|
|
22 |
A' |
447 |
447 |
0.14 |
|
|
|
23 |
A' |
256 |
256 |
2.41 |
|
|
|
24 |
A" |
1066 |
1066 |
0.00 |
|
|
|
25 |
A" |
1057 |
1057 |
0.00 |
|
|
|
26 |
A" |
1013 |
1013 |
6.75 |
|
|
|
27 |
A" |
915 |
915 |
0.00 |
|
|
|
28 |
A" |
816 |
816 |
103.81 |
|
|
|
29 |
A" |
703 |
703 |
33.99 |
|
|
|
30 |
A" |
489 |
489 |
4.43 |
|
|
|
31 |
A" |
421 |
421 |
0.03 |
|
|
|
32 |
A" |
243 |
243 |
0.29 |
|
|
|
33 |
A" |
106 |
106 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21616.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21616.0 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.389 |
|
|
|
2 |
C |
-0.112 |
|
|
|
3 |
C |
-0.274 |
|
|
|
4 |
C |
-0.228 |
|
|
|
5 |
C |
-0.290 |
|
|
|
6 |
C |
-0.119 |
|
|
|
7 |
N |
0.164 |
|
|
|
8 |
O |
-0.171 |
|
|
|
9 |
H |
0.305 |
|
|
|
10 |
H |
0.273 |
|
|
|
11 |
H |
0.267 |
|
|
|
12 |
H |
0.275 |
|
|
|
13 |
H |
0.297 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.422 |
-4.268 |
0.000 |
4.499 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.179 |
3.302 |
0.000 |
y |
3.302 |
-49.696 |
0.000 |
z |
0.000 |
0.000 |
-47.893 |
|
Traceless |
| x | y | z |
x |
7.615 |
3.302 |
0.000 |
y |
3.302 |
-5.161 |
0.000 |
z |
0.000 |
0.000 |
-2.455 |
|
Polar |
3z2-r2 | -4.910 |
x2-y2 | 8.517 |
xy | 3.302 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.616 |
-1.963 |
0.000 |
y |
-1.963 |
14.896 |
0.000 |
z |
0.000 |
0.000 |
4.306 |
<r2> (average value of r
2) Å
2
<r2> |
200.898 |
(<r2>)1/2 |
14.174 |