Vibrational Frequencies calculated at PBE1PBE/6-311G*
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 |
3832 |
3673 |
13.28 |
|
|
|
2 |
A |
3253 |
3118 |
18.39 |
|
|
|
3 |
A |
3235 |
3101 |
3.82 |
|
|
|
4 |
A |
3159 |
3028 |
7.91 |
|
|
|
5 |
A |
3148 |
3017 |
18.35 |
|
|
|
6 |
A |
3121 |
2992 |
44.32 |
|
|
|
7 |
A |
1526 |
1463 |
19.30 |
|
|
|
8 |
A |
1457 |
1397 |
4.54 |
|
|
|
9 |
A |
1434 |
1374 |
2.54 |
|
|
|
10 |
A |
1320 |
1265 |
105.14 |
|
|
|
11 |
A |
1255 |
1203 |
47.35 |
|
|
|
12 |
A |
1208 |
1158 |
5.56 |
|
|
|
13 |
A |
1204 |
1154 |
0.26 |
|
|
|
14 |
A |
1125 |
1078 |
0.98 |
|
|
|
15 |
A |
1065 |
1021 |
6.64 |
|
|
|
16 |
A |
1053 |
1009 |
22.15 |
|
|
|
17 |
A |
1005 |
963 |
10.73 |
|
|
|
18 |
A |
951 |
911 |
26.99 |
|
|
|
19 |
A |
851 |
815 |
11.81 |
|
|
|
20 |
A |
827 |
793 |
6.67 |
|
|
|
21 |
A |
771 |
739 |
3.18 |
|
|
|
22 |
A |
412 |
395 |
27.64 |
|
|
|
23 |
A |
408 |
391 |
9.59 |
|
|
|
24 |
A |
334 |
320 |
122.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18975.8 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 18188.3 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.031 |
|
|
|
2 |
C |
-0.469 |
|
|
|
3 |
C |
-0.482 |
|
|
|
4 |
O |
-0.555 |
|
|
|
5 |
H |
0.208 |
|
|
|
6 |
H |
0.233 |
|
|
|
7 |
H |
0.246 |
|
|
|
8 |
H |
0.227 |
|
|
|
9 |
H |
0.234 |
|
|
|
10 |
H |
0.390 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.276 |
1.416 |
0.736 |
1.619 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.680 |
-3.438 |
0.035 |
y |
-3.438 |
-24.370 |
-0.161 |
z |
0.035 |
-0.161 |
-24.117 |
|
Traceless |
| x | y | z |
x |
-0.436 |
-3.438 |
0.035 |
y |
-3.438 |
0.028 |
-0.161 |
z |
0.035 |
-0.161 |
0.408 |
|
Polar |
3z2-r2 | 0.815 |
x2-y2 | -0.309 |
xy | -3.438 |
xz | 0.035 |
yz | -0.161 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.537 |
-0.191 |
0.053 |
y |
-0.191 |
5.273 |
0.007 |
z |
0.053 |
0.007 |
4.830 |
<r2> (average value of r
2) Å
2
<r2> |
72.881 |
(<r2>)1/2 |
8.537 |