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 |
3191 |
3052 |
35.89 |
|
|
|
2 |
A |
3144 |
3008 |
34.87 |
|
|
|
3 |
A |
3127 |
2991 |
22.83 |
|
|
|
4 |
A |
3119 |
2983 |
13.04 |
|
|
|
5 |
A |
3101 |
2966 |
29.12 |
|
|
|
6 |
A |
3052 |
2919 |
18.63 |
|
|
|
7 |
A |
1547 |
1480 |
9.39 |
|
|
|
8 |
A |
1502 |
1437 |
7.07 |
|
|
|
9 |
A |
1487 |
1422 |
6.98 |
|
|
|
10 |
A |
1453 |
1390 |
21.11 |
|
|
|
11 |
A |
1407 |
1346 |
4.51 |
|
|
|
12 |
A |
1307 |
1251 |
5.85 |
|
|
|
13 |
A |
1196 |
1144 |
2.00 |
|
|
|
14 |
A |
1175 |
1124 |
5.41 |
|
|
|
15 |
A |
1160 |
1109 |
0.79 |
|
|
|
16 |
A |
1140 |
1091 |
8.45 |
|
|
|
17 |
A |
1049 |
1003 |
12.49 |
|
|
|
18 |
A |
1003 |
959 |
15.38 |
|
|
|
19 |
A |
916 |
876 |
2.68 |
|
|
|
20 |
A |
874 |
836 |
40.44 |
|
|
|
21 |
A |
804 |
769 |
6.10 |
|
|
|
22 |
A |
420 |
401 |
4.96 |
|
|
|
23 |
A |
370 |
354 |
3.84 |
|
|
|
24 |
A |
208 |
199 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18874.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 18053.3 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 |
O |
-0.310 |
|
|
|
2 |
C |
-0.287 |
|
|
|
3 |
H |
0.119 |
|
|
|
4 |
H |
0.128 |
|
|
|
5 |
H |
0.119 |
|
|
|
6 |
C |
-0.067 |
|
|
|
7 |
H |
0.127 |
|
|
|
8 |
C |
-0.068 |
|
|
|
9 |
H |
0.118 |
|
|
|
10 |
H |
0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.828 |
1.669 |
0.716 |
1.996 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.189 |
2.308 |
0.443 |
y |
2.308 |
-26.082 |
-1.150 |
z |
0.443 |
-1.150 |
-23.998 |
|
Traceless |
| x | y | z |
x |
0.851 |
2.308 |
0.443 |
y |
2.308 |
-1.988 |
-1.150 |
z |
0.443 |
-1.150 |
1.138 |
|
Polar |
3z2-r2 | 2.276 |
x2-y2 | 1.893 |
xy | 2.308 |
xz | 0.443 |
yz | -1.150 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.140 |
0.516 |
-0.135 |
y |
0.516 |
4.763 |
-0.246 |
z |
-0.135 |
-0.246 |
4.913 |
<r2> (average value of r
2) Å
2
<r2> |
74.392 |
(<r2>)1/2 |
8.625 |