Vibrational Frequencies calculated at wB97X-D/CEP-121G*
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 |
3107 |
3107 |
17.64 |
231.79 |
0.10 |
0.18 |
2 |
A1 |
1562 |
1562 |
4.73 |
1.95 |
0.46 |
0.63 |
3 |
A1 |
1319 |
1319 |
13.83 |
33.06 |
0.16 |
0.27 |
4 |
A1 |
1171 |
1171 |
1.02 |
1.16 |
0.41 |
0.58 |
5 |
A1 |
917 |
917 |
76.86 |
14.02 |
0.74 |
0.85 |
6 |
A2 |
3185 |
3185 |
0.00 |
122.98 |
0.75 |
0.86 |
7 |
A2 |
1177 |
1177 |
0.00 |
2.76 |
0.75 |
0.86 |
8 |
A2 |
1054 |
1054 |
0.00 |
0.13 |
0.75 |
0.86 |
9 |
B1 |
3200 |
3200 |
80.52 |
18.83 |
0.75 |
0.86 |
10 |
B1 |
1180 |
1180 |
3.98 |
11.40 |
0.75 |
0.86 |
11 |
B1 |
820 |
820 |
0.05 |
6.61 |
0.75 |
0.86 |
12 |
B2 |
3098 |
3098 |
63.72 |
11.95 |
0.75 |
0.86 |
13 |
B2 |
1515 |
1515 |
0.43 |
6.96 |
0.75 |
0.86 |
14 |
B2 |
1145 |
1145 |
2.64 |
3.30 |
0.75 |
0.86 |
15 |
B2 |
902 |
902 |
12.24 |
4.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12675.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12675.7 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-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.293 |
|
|
|
2 |
C |
-0.194 |
|
|
|
3 |
C |
-0.194 |
|
|
|
4 |
H |
0.170 |
|
|
|
5 |
H |
0.170 |
|
|
|
6 |
H |
0.170 |
|
|
|
7 |
H |
0.170 |
|
|
|
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 |
-2.043 |
2.043 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.057 |
0.000 |
0.000 |
y |
0.000 |
-16.139 |
0.000 |
z |
0.000 |
0.000 |
-20.615 |
|
Traceless |
| x | y | z |
x |
1.320 |
0.000 |
0.000 |
y |
0.000 |
2.697 |
0.000 |
z |
0.000 |
0.000 |
-4.017 |
|
Polar |
3z2-r2 | -8.034 |
x2-y2 | -0.918 |
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 |
3.494 |
0.000 |
0.000 |
y |
0.000 |
4.544 |
0.000 |
z |
0.000 |
0.000 |
3.063 |
<r2> (average value of r
2) Å
2
<r2> |
32.372 |
(<r2>)1/2 |
5.690 |