Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVTZ
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 |
3717 |
3691 |
16.33 |
|
|
|
2 |
A |
3149 |
3127 |
14.69 |
|
|
|
3 |
A |
3074 |
3053 |
6.13 |
|
|
|
4 |
A |
3061 |
3040 |
12.90 |
|
|
|
5 |
A |
2923 |
2903 |
46.22 |
|
|
|
6 |
A |
2886 |
2867 |
54.26 |
|
|
|
7 |
A |
1664 |
1653 |
2.80 |
|
|
|
8 |
A |
1451 |
1441 |
1.79 |
|
|
|
9 |
A |
1418 |
1408 |
11.67 |
|
|
|
10 |
A |
1372 |
1363 |
5.08 |
|
|
|
11 |
A |
1272 |
1263 |
0.61 |
|
|
|
12 |
A |
1236 |
1227 |
27.02 |
|
|
|
13 |
A |
1188 |
1180 |
36.63 |
|
|
|
14 |
A |
1126 |
1119 |
8.37 |
|
|
|
15 |
A |
1022 |
1015 |
89.79 |
|
|
|
16 |
A |
994 |
988 |
24.17 |
|
|
|
17 |
A |
933 |
926 |
10.73 |
|
|
|
18 |
A |
915 |
908 |
36.07 |
|
|
|
19 |
A |
895 |
889 |
0.85 |
|
|
|
20 |
A |
634 |
629 |
6.15 |
|
|
|
21 |
A |
436 |
433 |
3.40 |
|
|
|
22 |
A |
318 |
316 |
8.13 |
|
|
|
23 |
A |
227 |
225 |
103.53 |
|
|
|
24 |
A |
112 |
111 |
2.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18010.9 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 17886.6 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.033 |
|
|
|
2 |
C |
-0.076 |
|
|
|
3 |
C |
-0.248 |
|
|
|
4 |
O |
-0.309 |
|
|
|
5 |
H |
0.046 |
|
|
|
6 |
H |
0.053 |
|
|
|
7 |
H |
0.102 |
|
|
|
8 |
H |
0.110 |
|
|
|
9 |
H |
0.098 |
|
|
|
10 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.437 |
1.169 |
0.891 |
1.533 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.082 |
2.497 |
1.817 |
y |
2.497 |
-24.899 |
-1.164 |
z |
1.817 |
-1.164 |
-26.858 |
|
Traceless |
| x | y | z |
x |
4.797 |
2.497 |
1.817 |
y |
2.497 |
-0.929 |
-1.164 |
z |
1.817 |
-1.164 |
-3.867 |
|
Polar |
3z2-r2 | -7.734 |
x2-y2 | 3.817 |
xy | 2.497 |
xz | 1.817 |
yz | -1.164 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.483 |
-0.090 |
0.737 |
y |
-0.090 |
5.683 |
-0.378 |
z |
0.737 |
-0.378 |
4.764 |
<r2> (average value of r
2) Å
2
<r2> |
93.630 |
(<r2>)1/2 |
9.676 |