Vibrational Frequencies calculated at BLYP/3-21G
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 |
3098 |
3081 |
16.62 |
|
|
|
2 |
A |
3065 |
3049 |
3.33 |
|
|
|
3 |
A |
3061 |
3044 |
11.87 |
|
|
|
4 |
A |
3035 |
3018 |
1.85 |
|
|
|
5 |
A |
2998 |
2981 |
6.75 |
|
|
|
6 |
A |
1829 |
1819 |
317.76 |
|
|
|
7 |
A |
1535 |
1527 |
5.17 |
|
|
|
8 |
A |
1516 |
1507 |
8.47 |
|
|
|
9 |
A |
1512 |
1504 |
13.21 |
|
|
|
10 |
A |
1430 |
1422 |
9.39 |
|
|
|
11 |
A |
1352 |
1345 |
15.26 |
|
|
|
12 |
A |
1272 |
1265 |
0.00 |
|
|
|
13 |
A |
1134 |
1127 |
4.76 |
|
|
|
14 |
A |
1103 |
1097 |
14.08 |
|
|
|
15 |
A |
1066 |
1060 |
390.79 |
|
|
|
16 |
A |
963 |
957 |
23.43 |
|
|
|
17 |
A |
830 |
825 |
134.55 |
|
|
|
18 |
A |
825 |
821 |
2.74 |
|
|
|
19 |
A |
584 |
581 |
13.88 |
|
|
|
20 |
A |
558 |
555 |
102.76 |
|
|
|
21 |
A |
459 |
456 |
6.20 |
|
|
|
22 |
A |
343 |
341 |
28.51 |
|
|
|
23 |
A |
290 |
288 |
11.53 |
|
|
|
24 |
A |
238 |
237 |
0.54 |
|
|
|
25 |
A |
179 |
178 |
1.15 |
|
|
|
26 |
A |
103 |
103 |
1.85 |
|
|
|
27 |
A |
64 |
64 |
1.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17220.8 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 17126.1 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 BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.421 |
|
|
|
2 |
H |
0.235 |
|
|
|
3 |
H |
0.235 |
|
|
|
4 |
C |
-0.164 |
|
|
|
5 |
H |
0.210 |
|
|
|
6 |
H |
0.199 |
|
|
|
7 |
H |
0.210 |
|
|
|
8 |
C |
-0.541 |
|
|
|
9 |
O |
-0.352 |
|
|
|
10 |
Cl |
-0.165 |
|
|
|
11 |
C |
0.555 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.287 |
-0.888 |
-0.003 |
4.378 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.423 |
1.571 |
-0.002 |
y |
1.571 |
-45.546 |
0.002 |
z |
-0.002 |
0.002 |
-41.047 |
|
Traceless |
| x | y | z |
x |
0.873 |
1.571 |
-0.002 |
y |
1.571 |
-3.811 |
0.002 |
z |
-0.002 |
0.002 |
2.938 |
|
Polar |
3z2-r2 | 5.876 |
x2-y2 | 3.123 |
xy | 1.571 |
xz | -0.002 |
yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
247.070 |
(<r2>)1/2 |
15.718 |