Vibrational Frequencies calculated at PBE1PBE/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 |
3198 |
3057 |
19.70 |
|
|
|
2 |
A |
3186 |
3045 |
4.04 |
|
|
|
3 |
A |
3172 |
3032 |
10.20 |
|
|
|
4 |
A |
3110 |
2972 |
20.93 |
|
|
|
5 |
A |
3107 |
2970 |
28.15 |
|
|
|
6 |
A |
3096 |
2959 |
4.56 |
|
|
|
7 |
A |
1831 |
1750 |
333.89 |
|
|
|
8 |
A |
1562 |
1493 |
1.20 |
|
|
|
9 |
A |
1540 |
1472 |
9.08 |
|
|
|
10 |
A |
1509 |
1443 |
13.81 |
|
|
|
11 |
A |
1405 |
1343 |
6.99 |
|
|
|
12 |
A |
1381 |
1320 |
0.53 |
|
|
|
13 |
A |
1343 |
1284 |
4.98 |
|
|
|
14 |
A |
1275 |
1218 |
6.34 |
|
|
|
15 |
A |
1247 |
1192 |
4.16 |
|
|
|
16 |
A |
1207 |
1154 |
3.39 |
|
|
|
17 |
A |
1181 |
1129 |
229.74 |
|
|
|
18 |
A |
1128 |
1079 |
10.19 |
|
|
|
19 |
A |
1077 |
1030 |
24.68 |
|
|
|
20 |
A |
1016 |
971 |
56.65 |
|
|
|
21 |
A |
958 |
916 |
8.95 |
|
|
|
22 |
A |
920 |
879 |
7.83 |
|
|
|
23 |
A |
893 |
854 |
22.33 |
|
|
|
24 |
A |
817 |
781 |
8.14 |
|
|
|
25 |
A |
683 |
653 |
5.01 |
|
|
|
26 |
A |
649 |
620 |
6.46 |
|
|
|
27 |
A |
534 |
511 |
3.53 |
|
|
|
28 |
A |
485 |
463 |
3.43 |
|
|
|
29 |
A |
199 |
190 |
3.75 |
|
|
|
30 |
A |
149 |
142 |
1.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21927.4 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 20960.4 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 PBE1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.561 |
|
|
|
2 |
C |
-0.424 |
|
|
|
3 |
C |
-0.380 |
|
|
|
4 |
C |
-0.083 |
|
|
|
5 |
O |
-0.497 |
|
|
|
6 |
O |
-0.416 |
|
|
|
7 |
H |
0.224 |
|
|
|
8 |
H |
0.222 |
|
|
|
9 |
H |
0.201 |
|
|
|
10 |
H |
0.191 |
|
|
|
11 |
H |
0.205 |
|
|
|
12 |
H |
0.195 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.771 |
2.009 |
0.461 |
5.197 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.522 |
2.249 |
0.289 |
y |
2.249 |
-35.655 |
-0.129 |
z |
0.289 |
-0.129 |
-33.386 |
|
Traceless |
| x | y | z |
x |
-6.002 |
2.249 |
0.289 |
y |
2.249 |
1.299 |
-0.129 |
z |
0.289 |
-0.129 |
4.702 |
|
Polar |
3z2-r2 | 9.404 |
x2-y2 | -4.867 |
xy | 2.249 |
xz | 0.289 |
yz | -0.129 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.994 |
0.498 |
-0.131 |
y |
0.498 |
6.070 |
0.039 |
z |
-0.131 |
0.039 |
5.054 |
<r2> (average value of r
2) Å
2
<r2> |
142.177 |
(<r2>)1/2 |
11.924 |