Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3094 |
3075 |
6.19 |
|
|
|
2 |
A' |
2975 |
2957 |
7.55 |
|
|
|
3 |
A' |
2873 |
2855 |
19.05 |
|
|
|
4 |
A' |
1679 |
1669 |
1.74 |
|
|
|
5 |
A' |
1391 |
1383 |
11.37 |
|
|
|
6 |
A' |
1302 |
1294 |
3.95 |
|
|
|
7 |
A' |
1186 |
1179 |
1.52 |
|
|
|
8 |
A' |
1008 |
1002 |
8.59 |
|
|
|
9 |
A' |
888 |
882 |
3.80 |
|
|
|
10 |
A' |
409 |
406 |
16.82 |
|
|
|
11 |
A" |
3051 |
3033 |
6.03 |
|
|
|
12 |
A" |
1397 |
1388 |
9.29 |
|
|
|
13 |
A" |
1003 |
997 |
0.92 |
|
|
|
14 |
A" |
706 |
702 |
11.37 |
|
|
|
15 |
A" |
186 |
185 |
1.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11573.7 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 11503.1 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.676 |
|
|
|
2 |
C |
0.421 |
|
|
|
3 |
N |
-0.515 |
|
|
|
4 |
H |
-0.198 |
|
|
|
5 |
H |
-0.167 |
|
|
|
6 |
H |
-0.109 |
|
|
|
7 |
H |
-0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.906 |
-0.524 |
0.000 |
2.953 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.287 |
-1.282 |
0.000 |
y |
-1.282 |
-17.859 |
0.000 |
z |
0.000 |
0.000 |
-19.216 |
|
Traceless |
| x | y | z |
x |
-3.749 |
-1.282 |
0.000 |
y |
-1.282 |
2.893 |
0.000 |
z |
0.000 |
0.000 |
0.857 |
|
Polar |
3z2-r2 | 1.713 |
x2-y2 | -4.428 |
xy | -1.282 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.337 |
0.488 |
0.000 |
y |
0.488 |
5.150 |
0.000 |
z |
0.000 |
0.000 |
4.047 |
<r2> (average value of r
2) Å
2
<r2> |
47.190 |
(<r2>)1/2 |
6.870 |