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 |
3852 |
3685 |
38.78 |
|
|
|
2 |
A |
3147 |
3010 |
18.37 |
|
|
|
3 |
A |
3095 |
2961 |
50.07 |
|
|
|
4 |
A |
3021 |
2889 |
41.17 |
|
|
|
5 |
A |
1511 |
1445 |
10.74 |
|
|
|
6 |
A |
1470 |
1406 |
7.83 |
|
|
|
7 |
A |
1461 |
1397 |
0.84 |
|
|
|
8 |
A |
1409 |
1347 |
49.59 |
|
|
|
9 |
A |
1224 |
1171 |
5.19 |
|
|
|
10 |
A |
1183 |
1131 |
1.91 |
|
|
|
11 |
A |
1095 |
1047 |
16.23 |
|
|
|
12 |
A |
938 |
897 |
21.67 |
|
|
|
13 |
A |
465 |
445 |
6.04 |
|
|
|
14 |
A |
255 |
244 |
14.69 |
|
|
|
15 |
A |
167 |
160 |
124.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12145.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 11617.0 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.096 |
|
|
|
2 |
O |
-0.242 |
|
|
|
3 |
O |
-0.274 |
|
|
|
4 |
H |
0.123 |
|
|
|
5 |
H |
0.097 |
|
|
|
6 |
H |
0.118 |
|
|
|
7 |
H |
0.274 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.699 |
-0.635 |
1.541 |
1.807 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.787 |
-0.303 |
-2.763 |
y |
-0.303 |
-19.536 |
-0.037 |
z |
-2.763 |
-0.037 |
-17.399 |
|
Traceless |
| x | y | z |
x |
3.680 |
-0.303 |
-2.763 |
y |
-0.303 |
-3.443 |
-0.037 |
z |
-2.763 |
-0.037 |
-0.238 |
|
Polar |
3z2-r2 | -0.475 |
x2-y2 | 4.749 |
xy | -0.303 |
xz | -2.763 |
yz | -0.037 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.050 |
0.253 |
-0.191 |
y |
0.253 |
2.781 |
0.026 |
z |
-0.191 |
0.026 |
2.785 |
<r2> (average value of r
2) Å
2
<r2> |
45.646 |
(<r2>)1/2 |
6.756 |