Vibrational Frequencies calculated at wB97X-D/aug-cc-pVQZ
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' |
3927 |
3927 |
33.64 |
96.90 |
0.21 |
0.34 |
2 |
A' |
3134 |
3134 |
25.51 |
53.52 |
0.74 |
0.85 |
3 |
A' |
3054 |
3054 |
15.29 |
179.29 |
0.00 |
0.01 |
4 |
A' |
3001 |
3001 |
66.52 |
138.22 |
0.07 |
0.12 |
5 |
A' |
1533 |
1533 |
2.30 |
2.83 |
0.71 |
0.83 |
6 |
A' |
1506 |
1506 |
2.87 |
5.81 |
0.75 |
0.86 |
7 |
A' |
1464 |
1464 |
11.83 |
1.20 |
0.44 |
0.62 |
8 |
A' |
1409 |
1409 |
2.57 |
0.03 |
0.51 |
0.67 |
9 |
A' |
1282 |
1282 |
71.91 |
0.78 |
0.73 |
0.85 |
10 |
A' |
1132 |
1132 |
41.32 |
5.32 |
0.46 |
0.63 |
11 |
A' |
1051 |
1051 |
51.20 |
4.77 |
0.13 |
0.23 |
12 |
A' |
916 |
916 |
9.16 |
5.97 |
0.18 |
0.30 |
13 |
A' |
424 |
424 |
11.13 |
0.35 |
0.57 |
0.73 |
14 |
A" |
3135 |
3135 |
28.65 |
39.52 |
0.75 |
0.86 |
15 |
A" |
3032 |
3032 |
44.73 |
91.57 |
0.75 |
0.86 |
16 |
A" |
1489 |
1489 |
6.75 |
4.32 |
0.75 |
0.86 |
17 |
A" |
1313 |
1313 |
0.00 |
3.59 |
0.75 |
0.86 |
18 |
A" |
1189 |
1189 |
3.37 |
0.28 |
0.75 |
0.86 |
19 |
A" |
829 |
829 |
0.23 |
0.13 |
0.75 |
0.86 |
20 |
A" |
283 |
283 |
74.42 |
0.90 |
0.75 |
0.86 |
21 |
A" |
243 |
243 |
43.04 |
0.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17672.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17672.4 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/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.132 |
|
|
|
2 |
C |
0.580 |
|
|
|
3 |
O |
-0.780 |
|
|
|
4 |
H |
0.312 |
|
|
|
5 |
H |
0.024 |
|
|
|
6 |
H |
0.037 |
|
|
|
7 |
H |
0.037 |
|
|
|
8 |
H |
-0.038 |
|
|
|
9 |
H |
-0.038 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.113 |
1.567 |
0.000 |
1.572 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.781 |
-2.403 |
0.000 |
y |
-2.403 |
-20.018 |
0.000 |
z |
0.000 |
0.000 |
-20.139 |
|
Traceless |
| x | y | z |
x |
2.298 |
-2.403 |
0.000 |
y |
-2.403 |
-1.058 |
0.000 |
z |
0.000 |
0.000 |
-1.239 |
|
Polar |
3z2-r2 | -2.479 |
x2-y2 | 2.237 |
xy | -2.403 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.384 |
-0.130 |
0.000 |
y |
-0.130 |
4.876 |
0.000 |
z |
0.000 |
0.000 |
4.538 |
<r2> (average value of r
2) Å
2
<r2> |
54.034 |
(<r2>)1/2 |
7.351 |