Vibrational Frequencies calculated at BLYP/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 |
3184 |
3160 |
9.42 |
|
|
|
2 |
A |
3157 |
3133 |
4.83 |
|
|
|
3 |
A |
3030 |
3007 |
43.53 |
|
|
|
4 |
A |
2982 |
2959 |
58.71 |
|
|
|
5 |
A |
2968 |
2945 |
22.08 |
|
|
|
6 |
A |
2939 |
2917 |
52.72 |
|
|
|
7 |
A |
1635 |
1622 |
52.04 |
|
|
|
8 |
A |
1493 |
1482 |
0.08 |
|
|
|
9 |
A |
1472 |
1460 |
0.55 |
|
|
|
10 |
A |
1370 |
1359 |
2.49 |
|
|
|
11 |
A |
1286 |
1276 |
0.77 |
|
|
|
12 |
A |
1267 |
1257 |
8.70 |
|
|
|
13 |
A |
1212 |
1202 |
3.73 |
|
|
|
14 |
A |
1171 |
1162 |
3.56 |
|
|
|
15 |
A |
1134 |
1125 |
42.17 |
|
|
|
16 |
A |
1050 |
1041 |
31.31 |
|
|
|
17 |
A |
1041 |
1033 |
33.45 |
|
|
|
18 |
A |
970 |
962 |
2.62 |
|
|
|
19 |
A |
901 |
894 |
17.92 |
|
|
|
20 |
A |
881 |
874 |
29.54 |
|
|
|
21 |
A |
866 |
859 |
4.85 |
|
|
|
22 |
A |
815 |
809 |
3.72 |
|
|
|
23 |
A |
810 |
803 |
2.40 |
|
|
|
24 |
A |
686 |
680 |
23.24 |
|
|
|
25 |
A |
674 |
669 |
4.90 |
|
|
|
26 |
A |
436 |
432 |
19.20 |
|
|
|
27 |
A |
65 |
64 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19744.9 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 19592.8 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**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.061 |
|
|
|
2 |
C |
-0.117 |
|
|
|
3 |
H |
0.080 |
|
|
|
4 |
C |
0.181 |
|
|
|
5 |
O |
-0.441 |
|
|
|
6 |
H |
0.096 |
|
|
|
7 |
H |
0.095 |
|
|
|
8 |
C |
-0.205 |
|
|
|
9 |
H |
0.099 |
|
|
|
10 |
H |
0.098 |
|
|
|
11 |
C |
0.052 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.794 |
0.793 |
0.068 |
1.124 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
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> |
95.896 |
(<r2>)1/2 |
9.793 |