Vibrational Frequencies calculated at PBEPBE/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 |
3075 |
3047 |
23.52 |
|
|
|
2 |
A |
3064 |
3036 |
13.47 |
|
|
|
3 |
A |
3046 |
3018 |
2.43 |
|
|
|
4 |
A |
2997 |
2970 |
10.79 |
|
|
|
5 |
A |
2988 |
2961 |
9.98 |
|
|
|
6 |
A |
1860 |
1843 |
453.34 |
|
|
|
7 |
A |
1466 |
1453 |
4.65 |
|
|
|
8 |
A |
1448 |
1434 |
6.58 |
|
|
|
9 |
A |
1433 |
1420 |
8.93 |
|
|
|
10 |
A |
1375 |
1362 |
15.69 |
|
|
|
11 |
A |
1347 |
1334 |
6.84 |
|
|
|
12 |
A |
1266 |
1254 |
0.52 |
|
|
|
13 |
A |
1144 |
1134 |
457.85 |
|
|
|
14 |
A |
1131 |
1120 |
3.61 |
|
|
|
15 |
A |
1098 |
1088 |
36.74 |
|
|
|
16 |
A |
1004 |
995 |
51.63 |
|
|
|
17 |
A |
888 |
880 |
107.28 |
|
|
|
18 |
A |
800 |
793 |
1.27 |
|
|
|
19 |
A |
639 |
633 |
13.24 |
|
|
|
20 |
A |
614 |
608 |
95.51 |
|
|
|
21 |
A |
510 |
505 |
4.33 |
|
|
|
22 |
A |
415 |
411 |
20.65 |
|
|
|
23 |
A |
318 |
315 |
6.64 |
|
|
|
24 |
A |
250 |
248 |
0.43 |
|
|
|
25 |
A |
187 |
185 |
0.18 |
|
|
|
26 |
A |
115 |
114 |
0.71 |
|
|
|
27 |
A |
83 |
82 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17279.4 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 17122.1 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.227 |
|
|
|
2 |
H |
0.167 |
|
|
|
3 |
H |
0.167 |
|
|
|
4 |
C |
-0.117 |
|
|
|
5 |
H |
0.143 |
|
|
|
6 |
H |
0.134 |
|
|
|
7 |
H |
0.143 |
|
|
|
8 |
C |
-0.348 |
|
|
|
9 |
O |
-0.225 |
|
|
|
10 |
Cl |
-0.120 |
|
|
|
11 |
C |
0.286 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.526 |
-1.825 |
-0.000 |
3.970 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.186 |
0.360 |
0.002 |
y |
0.360 |
-45.638 |
-0.001 |
z |
0.002 |
-0.001 |
-41.341 |
|
Traceless |
| x | y | z |
x |
1.304 |
0.360 |
0.002 |
y |
0.360 |
-3.874 |
-0.001 |
z |
0.002 |
-0.001 |
2.570 |
|
Polar |
3z2-r2 | 5.141 |
x2-y2 | 3.452 |
xy | 0.360 |
xz | 0.002 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.911 |
0.159 |
-0.000 |
y |
0.159 |
8.656 |
0.000 |
z |
-0.000 |
0.000 |
5.202 |
<r2> (average value of r
2) Å
2
<r2> |
235.448 |
(<r2>)1/2 |
15.344 |