Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
3065 |
3048 |
26.75 |
|
|
|
2 |
A |
3051 |
3034 |
15.45 |
|
|
|
3 |
A |
3039 |
3023 |
0.48 |
|
|
|
4 |
A |
2995 |
2978 |
9.86 |
|
|
|
5 |
A |
2980 |
2964 |
11.26 |
|
|
|
6 |
A |
1841 |
1831 |
388.58 |
|
|
|
7 |
A |
1475 |
1467 |
2.79 |
|
|
|
8 |
A |
1456 |
1448 |
7.08 |
|
|
|
9 |
A |
1447 |
1439 |
4.93 |
|
|
|
10 |
A |
1378 |
1370 |
5.61 |
|
|
|
11 |
A |
1354 |
1347 |
9.01 |
|
|
|
12 |
A |
1257 |
1250 |
0.85 |
|
|
|
13 |
A |
1137 |
1131 |
3.21 |
|
|
|
14 |
A |
1126 |
1120 |
395.50 |
|
|
|
15 |
A |
1088 |
1082 |
58.62 |
|
|
|
16 |
A |
982 |
977 |
37.32 |
|
|
|
17 |
A |
876 |
871 |
100.52 |
|
|
|
18 |
A |
797 |
793 |
0.93 |
|
|
|
19 |
A |
634 |
630 |
11.91 |
|
|
|
20 |
A |
600 |
596 |
88.19 |
|
|
|
21 |
A |
499 |
496 |
3.95 |
|
|
|
22 |
A |
401 |
399 |
19.49 |
|
|
|
23 |
A |
310 |
309 |
6.32 |
|
|
|
24 |
A |
242 |
241 |
0.39 |
|
|
|
25 |
A |
182 |
181 |
0.21 |
|
|
|
26 |
A |
111 |
110 |
0.44 |
|
|
|
27 |
A |
68 |
68 |
0.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17195.1 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 17100.5 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.146 |
|
|
|
2 |
H |
0.130 |
|
|
|
3 |
H |
0.130 |
|
|
|
4 |
C |
-0.036 |
|
|
|
5 |
H |
0.128 |
|
|
|
6 |
H |
0.119 |
|
|
|
7 |
H |
0.128 |
|
|
|
8 |
C |
-0.351 |
|
|
|
9 |
O |
-0.212 |
|
|
|
10 |
Cl |
-0.221 |
|
|
|
11 |
C |
0.333 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.444 |
-1.705 |
-0.000 |
3.843 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.212 |
0.512 |
0.000 |
y |
0.512 |
-44.926 |
-0.000 |
z |
0.000 |
-0.000 |
-40.509 |
|
Traceless |
| x | y | z |
x |
1.505 |
0.512 |
0.000 |
y |
0.512 |
-4.065 |
-0.000 |
z |
0.000 |
-0.000 |
2.559 |
|
Polar |
3z2-r2 | 5.119 |
x2-y2 | 3.714 |
xy | 0.512 |
xz | 0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.945 |
0.094 |
0.000 |
y |
0.094 |
8.587 |
0.000 |
z |
0.000 |
0.000 |
5.598 |
<r2> (average value of r
2) Å
2
<r2> |
237.721 |
(<r2>)1/2 |
15.418 |