Vibrational Frequencies calculated at PBEPBE/aug-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' |
3447 |
3425 |
5.28 |
|
|
|
2 |
A' |
3413 |
3391 |
94.06 |
|
|
|
3 |
A' |
2183 |
2168 |
129.93 |
|
|
|
4 |
A' |
1584 |
1574 |
23.46 |
|
|
|
5 |
A' |
1070 |
1063 |
15.31 |
|
|
|
6 |
A' |
580 |
576 |
166.16 |
|
|
|
7 |
A' |
468 |
465 |
99.54 |
|
|
|
8 |
A' |
360 |
358 |
21.97 |
|
|
|
9 |
A" |
3527 |
3504 |
34.86 |
|
|
|
10 |
A" |
1157 |
1150 |
0.26 |
|
|
|
11 |
A" |
651 |
647 |
40.13 |
|
|
|
12 |
A" |
346 |
344 |
8.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9393.0 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 9332.0 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 PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.319 |
|
|
|
2 |
C |
0.890 |
|
|
|
3 |
N |
-0.306 |
|
|
|
4 |
H |
0.469 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
H |
0.134 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.990 |
-1.553 |
0.000 |
1.842 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.717 |
1.977 |
0.000 |
y |
1.977 |
-12.763 |
0.000 |
z |
0.000 |
0.000 |
-17.396 |
|
Traceless |
| x | y | z |
x |
-5.637 |
1.977 |
0.000 |
y |
1.977 |
6.293 |
0.000 |
z |
0.000 |
0.000 |
-0.656 |
|
Polar |
3z2-r2 | -1.312 |
x2-y2 | -7.954 |
xy | 1.977 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.090 |
0.049 |
0.000 |
y |
0.049 |
7.875 |
0.000 |
z |
0.000 |
0.000 |
4.029 |
<r2> (average value of r
2) Å
2
<r2> |
44.906 |
(<r2>)1/2 |
6.701 |