Vibrational Frequencies calculated at wB97X-D/6-31G*
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 |
3915 |
3713 |
63.03 |
|
|
|
2 |
A |
3849 |
3650 |
36.62 |
|
|
|
3 |
A |
3718 |
3527 |
240.93 |
|
|
|
4 |
A |
3176 |
3013 |
27.50 |
|
|
|
5 |
A |
3126 |
2965 |
40.41 |
|
|
|
6 |
A |
3054 |
2897 |
45.97 |
|
|
|
7 |
A |
1756 |
1666 |
66.40 |
|
|
|
8 |
A |
1551 |
1471 |
4.76 |
|
|
|
9 |
A |
1538 |
1459 |
4.39 |
|
|
|
10 |
A |
1514 |
1436 |
3.09 |
|
|
|
11 |
A |
1409 |
1336 |
35.70 |
|
|
|
12 |
A |
1197 |
1136 |
0.16 |
|
|
|
13 |
A |
1112 |
1055 |
0.52 |
|
|
|
14 |
A |
1087 |
1031 |
131.51 |
|
|
|
15 |
A |
658 |
624 |
183.93 |
|
|
|
16 |
A |
527 |
500 |
21.26 |
|
|
|
17 |
A |
293 |
278 |
222.05 |
|
|
|
18 |
A |
217 |
206 |
11.24 |
|
|
|
19 |
A |
150 |
142 |
127.34 |
|
|
|
20 |
A |
108 |
103 |
56.07 |
|
|
|
21 |
A |
99 |
94 |
3.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17026.9 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 16150.0 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.421 |
|
|
|
2 |
O |
-0.855 |
|
|
|
3 |
O |
-0.634 |
|
|
|
4 |
H |
0.394 |
|
|
|
5 |
H |
0.424 |
|
|
|
6 |
C |
-0.276 |
|
|
|
7 |
H |
0.162 |
|
|
|
8 |
H |
0.184 |
|
|
|
9 |
H |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.853 |
-0.402 |
0.305 |
1.921 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.919 |
-0.119 |
-5.496 |
y |
-0.119 |
-18.627 |
-2.878 |
z |
-5.496 |
-2.878 |
-17.767 |
|
Traceless |
| x | y | z |
x |
-2.722 |
-0.119 |
-5.496 |
y |
-0.119 |
0.716 |
-2.878 |
z |
-5.496 |
-2.878 |
2.006 |
|
Polar |
3z2-r2 | 4.012 |
x2-y2 | -2.292 |
xy | -0.119 |
xz | -5.496 |
yz | -2.878 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.543 |
0.071 |
-0.197 |
y |
0.071 |
2.901 |
-0.238 |
z |
-0.197 |
-0.238 |
3.031 |
<r2> (average value of r
2) Å
2
<r2> |
83.550 |
(<r2>)1/2 |
9.141 |