Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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 |
3887 |
3738 |
62.97 |
|
|
|
2 |
A |
3168 |
3046 |
41.19 |
|
|
|
3 |
A |
3146 |
3025 |
4.55 |
|
|
|
4 |
A |
3083 |
2964 |
16.01 |
|
|
|
5 |
A |
2986 |
2872 |
43.00 |
|
|
|
6 |
A |
1462 |
1406 |
14.45 |
|
|
|
7 |
A |
1448 |
1392 |
13.25 |
|
|
|
8 |
A |
1427 |
1373 |
6.41 |
|
|
|
9 |
A |
1362 |
1310 |
0.71 |
|
|
|
10 |
A |
1280 |
1231 |
147.71 |
|
|
|
11 |
A |
1224 |
1177 |
28.68 |
|
|
|
12 |
A |
1064 |
1023 |
20.84 |
|
|
|
13 |
A |
998 |
960 |
2.75 |
|
|
|
14 |
A |
935 |
899 |
11.79 |
|
|
|
15 |
A |
553 |
532 |
18.58 |
|
|
|
16 |
A |
407 |
392 |
9.41 |
|
|
|
17 |
A |
378 |
363 |
121.39 |
|
|
|
18 |
A |
180 |
173 |
4.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14493.6 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 13937.1 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.673 |
|
|
|
2 |
C |
0.322 |
|
|
|
3 |
O |
-0.502 |
|
|
|
4 |
H |
-0.408 |
|
|
|
5 |
H |
-0.077 |
|
|
|
6 |
H |
-0.092 |
|
|
|
7 |
H |
-0.077 |
|
|
|
8 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.462 |
1.145 |
0.308 |
1.272 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.592 |
-1.964 |
-0.069 |
y |
-1.964 |
-19.762 |
0.668 |
z |
-0.069 |
0.668 |
-20.807 |
|
Traceless |
| x | y | z |
x |
4.692 |
-1.964 |
-0.069 |
y |
-1.964 |
-1.562 |
0.668 |
z |
-0.069 |
0.668 |
-3.130 |
|
Polar |
3z2-r2 | -6.261 |
x2-y2 | 4.170 |
xy | -1.964 |
xz | -0.069 |
yz | 0.668 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.685 |
-0.148 |
0.079 |
y |
-0.148 |
4.895 |
-0.152 |
z |
0.079 |
-0.152 |
4.387 |
<r2> (average value of r
2) Å
2
<r2> |
51.698 |
(<r2>)1/2 |
7.190 |