Vibrational Frequencies calculated at TPSSh/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' |
3440 |
3345 |
0.25 |
|
|
|
2 |
A' |
3057 |
2973 |
13.20 |
|
|
|
3 |
A' |
2318 |
2254 |
3.32 |
|
|
|
4 |
A' |
1664 |
1618 |
16.12 |
|
|
|
5 |
A' |
1455 |
1415 |
5.57 |
|
|
|
6 |
A' |
1346 |
1309 |
12.87 |
|
|
|
7 |
A' |
1116 |
1086 |
14.87 |
|
|
|
8 |
A' |
942 |
916 |
125.04 |
|
|
|
9 |
A' |
859 |
835 |
38.85 |
|
|
|
10 |
A' |
564 |
549 |
9.58 |
|
|
|
11 |
A' |
209 |
203 |
9.24 |
|
|
|
12 |
A" |
3516 |
3419 |
1.61 |
|
|
|
13 |
A" |
3102 |
3016 |
5.24 |
|
|
|
14 |
A" |
1384 |
1346 |
0.24 |
|
|
|
15 |
A" |
1186 |
1153 |
0.03 |
|
|
|
16 |
A" |
888 |
863 |
0.02 |
|
|
|
17 |
A" |
403 |
392 |
15.92 |
|
|
|
18 |
A" |
274 |
266 |
41.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13862.2 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 13479.6 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 TPSSh/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.200 |
|
|
|
2 |
C |
0.077 |
|
|
|
3 |
C |
-0.090 |
|
|
|
4 |
N |
-0.160 |
|
|
|
5 |
H |
0.101 |
|
|
|
6 |
H |
0.101 |
|
|
|
7 |
H |
0.086 |
|
|
|
8 |
H |
0.086 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.581 |
1.956 |
0.000 |
2.515 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.963 |
-0.965 |
0.000 |
y |
-0.965 |
5.346 |
0.000 |
z |
0.000 |
0.000 |
3.717 |
<r2> (average value of r
2) Å
2
<r2> |
82.812 |
(<r2>)1/2 |
9.100 |