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 |
3072 |
3049 |
21.28 |
|
|
|
2 |
A |
3063 |
3039 |
17.71 |
|
|
|
3 |
A |
3042 |
3019 |
32.61 |
|
|
|
4 |
A |
2989 |
2966 |
20.53 |
|
|
|
5 |
A |
2987 |
2964 |
49.23 |
|
|
|
6 |
A |
2944 |
2922 |
69.16 |
|
|
|
7 |
A |
2912 |
2889 |
63.36 |
|
|
|
8 |
A |
2847 |
2825 |
107.47 |
|
|
|
9 |
A |
1503 |
1491 |
1.45 |
|
|
|
10 |
A |
1484 |
1473 |
1.21 |
|
|
|
11 |
A |
1465 |
1453 |
1.07 |
|
|
|
12 |
A |
1464 |
1453 |
3.21 |
|
|
|
13 |
A |
1398 |
1387 |
60.82 |
|
|
|
14 |
A |
1368 |
1357 |
7.21 |
|
|
|
15 |
A |
1354 |
1344 |
13.42 |
|
|
|
16 |
A |
1341 |
1331 |
8.85 |
|
|
|
17 |
A |
1295 |
1285 |
1.42 |
|
|
|
18 |
A |
1212 |
1202 |
13.78 |
|
|
|
19 |
A |
1185 |
1176 |
0.64 |
|
|
|
20 |
A |
1140 |
1131 |
19.48 |
|
|
|
21 |
A |
1109 |
1101 |
32.23 |
|
|
|
22 |
A |
1095 |
1087 |
106.08 |
|
|
|
23 |
A |
1071 |
1063 |
54.38 |
|
|
|
24 |
A |
1004 |
996 |
27.58 |
|
|
|
25 |
A |
985 |
977 |
58.07 |
|
|
|
26 |
A |
912 |
905 |
10.20 |
|
|
|
27 |
A |
863 |
857 |
5.26 |
|
|
|
28 |
A |
830 |
824 |
39.11 |
|
|
|
29 |
A |
800 |
794 |
25.17 |
|
|
|
30 |
A |
677 |
671 |
1.36 |
|
|
|
31 |
A |
648 |
643 |
2.00 |
|
|
|
32 |
A |
483 |
479 |
4.31 |
|
|
|
33 |
A |
323 |
320 |
5.25 |
|
|
|
34 |
A |
228 |
226 |
0.72 |
|
|
|
35 |
A |
211 |
209 |
2.64 |
|
|
|
36 |
A |
49 |
49 |
4.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25675.2 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 25477.5 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**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.293 |
|
|
|
2 |
H |
0.102 |
|
|
|
3 |
H |
0.105 |
|
|
|
4 |
H |
0.109 |
|
|
|
5 |
C |
0.395 |
|
|
|
6 |
H |
0.057 |
|
|
|
7 |
O |
-0.478 |
|
|
|
8 |
O |
-0.455 |
|
|
|
9 |
C |
0.034 |
|
|
|
10 |
H |
0.097 |
|
|
|
11 |
H |
0.084 |
|
|
|
12 |
C |
0.070 |
|
|
|
13 |
H |
0.089 |
|
|
|
14 |
H |
0.085 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.967 |
-0.249 |
0.244 |
1.028 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.235 |
-0.182 |
-0.676 |
y |
-0.182 |
-40.449 |
-0.719 |
z |
-0.676 |
-0.719 |
-35.958 |
|
Traceless |
| x | y | z |
x |
6.969 |
-0.182 |
-0.676 |
y |
-0.182 |
-6.853 |
-0.719 |
z |
-0.676 |
-0.719 |
-0.116 |
|
Polar |
3z2-r2 | -0.232 |
x2-y2 | 9.214 |
xy | -0.182 |
xz | -0.676 |
yz | -0.719 |
|
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> |
152.552 |
(<r2>)1/2 |
12.351 |