Vibrational Frequencies calculated at B3LYP/CEP-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 |
3170 |
3070 |
23.05 |
77.48 |
0.61 |
0.76 |
2 |
A |
3110 |
3012 |
0.00 |
8.92 |
0.75 |
0.86 |
3 |
A |
3043 |
2946 |
15.85 |
297.14 |
0.01 |
0.02 |
4 |
A |
1678 |
1625 |
127.96 |
6.13 |
0.38 |
0.55 |
5 |
A |
1481 |
1434 |
0.01 |
29.53 |
0.75 |
0.86 |
6 |
A |
1479 |
1432 |
44.39 |
27.61 |
0.70 |
0.83 |
7 |
A |
1414 |
1369 |
27.12 |
5.81 |
0.50 |
0.67 |
8 |
A |
1088 |
1053 |
0.06 |
9.55 |
0.73 |
0.84 |
9 |
A |
914 |
885 |
0.00 |
9.62 |
0.75 |
0.86 |
10 |
A |
789 |
764 |
0.15 |
16.92 |
0.16 |
0.27 |
11 |
A |
369 |
357 |
1.80 |
0.84 |
0.67 |
0.80 |
12 |
A |
58 |
57 |
0.00 |
0.32 |
0.75 |
0.86 |
13 |
B |
3167 |
3066 |
29.28 |
56.58 |
0.75 |
0.86 |
14 |
B |
3118 |
3019 |
66.95 |
110.93 |
0.75 |
0.86 |
15 |
B |
3038 |
2942 |
5.99 |
0.10 |
0.75 |
0.86 |
16 |
B |
1498 |
1451 |
38.29 |
0.67 |
0.75 |
0.86 |
17 |
B |
1473 |
1426 |
1.44 |
2.05 |
0.75 |
0.86 |
18 |
B |
1411 |
1367 |
65.58 |
2.99 |
0.75 |
0.86 |
19 |
B |
1263 |
1223 |
81.26 |
0.34 |
0.75 |
0.86 |
20 |
B |
1125 |
1090 |
6.80 |
0.24 |
0.75 |
0.86 |
21 |
B |
915 |
886 |
2.16 |
5.97 |
0.75 |
0.86 |
22 |
B |
516 |
500 |
13.84 |
3.45 |
0.75 |
0.86 |
23 |
B |
487 |
471 |
0.02 |
0.68 |
0.75 |
0.86 |
24 |
B |
138 |
134 |
0.01 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18369.0 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 17788.6 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 B3LYP/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.184 |
|
|
|
2 |
O |
-0.085 |
|
|
|
3 |
C |
-0.348 |
|
|
|
4 |
C |
-0.348 |
|
|
|
5 |
H |
0.195 |
|
|
|
6 |
H |
0.195 |
|
|
|
7 |
H |
0.144 |
|
|
|
8 |
H |
0.144 |
|
|
|
9 |
H |
0.144 |
|
|
|
10 |
H |
0.144 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.505 |
3.505 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.979 |
-0.000 |
0.000 |
y |
-0.000 |
-23.254 |
0.000 |
z |
0.000 |
0.000 |
-29.584 |
|
Traceless |
| x | y | z |
x |
2.440 |
-0.000 |
0.000 |
y |
-0.000 |
3.528 |
0.000 |
z |
0.000 |
0.000 |
-5.968 |
|
Polar |
3z2-r2 | -11.936 |
x2-y2 | -0.725 |
xy | -0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.824 |
-0.000 |
0.000 |
y |
-0.000 |
5.177 |
0.000 |
z |
0.000 |
0.000 |
6.048 |
<r2> (average value of r
2) Å
2
<r2> |
71.979 |
(<r2>)1/2 |
8.484 |