Vibrational Frequencies calculated at PBEPBE/6-31G**
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' |
3408 |
3362 |
1.07 |
|
|
|
2 |
A' |
3142 |
3099 |
36.28 |
|
|
|
3 |
A' |
3054 |
3012 |
17.78 |
|
|
|
4 |
A' |
1493 |
1473 |
1.38 |
|
|
|
5 |
A' |
1277 |
1259 |
2.37 |
|
|
|
6 |
A' |
1217 |
1200 |
18.59 |
|
|
|
7 |
A' |
1081 |
1066 |
8.86 |
|
|
|
8 |
A' |
981 |
967 |
4.53 |
|
|
|
9 |
A' |
865 |
853 |
46.67 |
|
|
|
10 |
A' |
744 |
734 |
26.98 |
|
|
|
11 |
A" |
3129 |
3086 |
0.62 |
|
|
|
12 |
A" |
3049 |
3007 |
32.28 |
|
|
|
13 |
A" |
1461 |
1441 |
0.03 |
|
|
|
14 |
A" |
1239 |
1222 |
8.74 |
|
|
|
15 |
A" |
1116 |
1100 |
2.73 |
|
|
|
16 |
A" |
1059 |
1044 |
3.24 |
|
|
|
17 |
A" |
890 |
878 |
10.64 |
|
|
|
18 |
A" |
858 |
846 |
0.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15030.6 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 14824.6 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.453 |
|
|
|
2 |
H |
0.252 |
|
|
|
3 |
C |
-0.155 |
|
|
|
4 |
C |
-0.155 |
|
|
|
5 |
H |
0.135 |
|
|
|
6 |
H |
0.121 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
H |
0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.349 |
-1.041 |
0.000 |
1.704 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.424 |
2.064 |
0.000 |
y |
2.064 |
-20.877 |
0.000 |
z |
0.000 |
0.000 |
-18.382 |
|
Traceless |
| x | y | z |
x |
2.205 |
2.064 |
0.000 |
y |
2.064 |
-2.974 |
0.000 |
z |
0.000 |
0.000 |
0.769 |
|
Polar |
3z2-r2 | 1.538 |
x2-y2 | 3.453 |
xy | 2.064 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.931 |
0.212 |
0.000 |
y |
0.212 |
3.678 |
0.000 |
z |
0.000 |
0.000 |
4.519 |
<r2> (average value of r
2) Å
2
<r2> |
39.925 |
(<r2>)1/2 |
6.319 |