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 |
3152 |
3134 |
31.40 |
|
|
|
2 |
A |
3151 |
3133 |
2.38 |
|
|
|
3 |
A |
3125 |
3108 |
2.27 |
|
|
|
4 |
A |
3076 |
3059 |
7.15 |
|
|
|
5 |
A |
3039 |
3023 |
21.62 |
|
|
|
6 |
A |
3002 |
2986 |
18.17 |
|
|
|
7 |
A |
2989 |
2972 |
13.62 |
|
|
|
8 |
A |
2967 |
2950 |
33.78 |
|
|
|
9 |
A |
1641 |
1632 |
16.65 |
|
|
|
10 |
A |
1581 |
1572 |
0.82 |
|
|
|
11 |
A |
1509 |
1501 |
3.95 |
|
|
|
12 |
A |
1491 |
1482 |
1.27 |
|
|
|
13 |
A |
1466 |
1458 |
0.29 |
|
|
|
14 |
A |
1351 |
1343 |
0.66 |
|
|
|
15 |
A |
1299 |
1291 |
3.71 |
|
|
|
16 |
A |
1269 |
1262 |
0.78 |
|
|
|
17 |
A |
1248 |
1241 |
0.29 |
|
|
|
18 |
A |
1212 |
1206 |
2.57 |
|
|
|
19 |
A |
1182 |
1176 |
0.18 |
|
|
|
20 |
A |
1125 |
1119 |
1.64 |
|
|
|
21 |
A |
1011 |
1005 |
3.13 |
|
|
|
22 |
A |
974 |
969 |
1.60 |
|
|
|
23 |
A |
946 |
940 |
2.91 |
|
|
|
24 |
A |
925 |
920 |
2.08 |
|
|
|
25 |
A |
869 |
864 |
6.57 |
|
|
|
26 |
A |
863 |
858 |
49.17 |
|
|
|
27 |
A |
828 |
824 |
8.14 |
|
|
|
28 |
A |
812 |
807 |
0.46 |
|
|
|
29 |
A |
771 |
767 |
0.90 |
|
|
|
30 |
A |
770 |
765 |
12.66 |
|
|
|
31 |
A |
657 |
654 |
14.36 |
|
|
|
32 |
A |
618 |
615 |
0.54 |
|
|
|
33 |
A |
497 |
494 |
15.69 |
|
|
|
34 |
A |
358 |
356 |
0.37 |
|
|
|
35 |
A |
285 |
284 |
1.06 |
|
|
|
36 |
A |
80 |
80 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26067.9 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 25924.5 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.399 |
|
|
|
2 |
H |
0.197 |
|
|
|
3 |
H |
0.197 |
|
|
|
4 |
C |
-0.386 |
|
|
|
5 |
H |
0.189 |
|
|
|
6 |
H |
0.189 |
|
|
|
7 |
C |
-0.395 |
|
|
|
8 |
H |
0.162 |
|
|
|
9 |
H |
0.161 |
|
|
|
10 |
C |
0.058 |
|
|
|
11 |
C |
-0.146 |
|
|
|
12 |
H |
0.161 |
|
|
|
13 |
C |
-0.144 |
|
|
|
14 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.683 |
-0.221 |
-0.000 |
0.718 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.035 |
-0.056 |
-0.000 |
y |
-0.056 |
-34.221 |
-0.001 |
z |
-0.000 |
-0.001 |
-39.404 |
|
Traceless |
| x | y | z |
x |
1.778 |
-0.056 |
-0.000 |
y |
-0.056 |
2.999 |
-0.001 |
z |
-0.000 |
-0.001 |
-4.776 |
|
Polar |
3z2-r2 | -9.552 |
x2-y2 | -0.814 |
xy | -0.056 |
xz | -0.000 |
yz | -0.001 |
|
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> |
156.313 |
(<r2>)1/2 |
12.502 |