Vibrational Frequencies calculated at TPSSh/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 |
A1 |
3061 |
2954 |
84.18 |
|
|
|
2 |
A1 |
2945 |
2842 |
138.62 |
|
|
|
3 |
A1 |
1406 |
1357 |
0.87 |
|
|
|
4 |
A1 |
1347 |
1300 |
1101.17 |
|
|
|
5 |
A1 |
912 |
881 |
76.64 |
|
|
|
6 |
A2 |
271 |
261 |
0.00 |
|
|
|
7 |
E |
3156 |
3046 |
0.00 |
|
|
|
7 |
E |
3156 |
3046 |
0.00 |
|
|
|
8 |
E |
2811 |
2713 |
4801.70 |
|
|
|
8 |
E |
2811 |
2713 |
4804.97 |
|
|
|
9 |
E |
1499 |
1447 |
96.76 |
|
|
|
9 |
E |
1499 |
1447 |
96.51 |
|
|
|
10 |
E |
1474 |
1422 |
146.24 |
|
|
|
10 |
E |
1474 |
1422 |
145.68 |
|
|
|
11 |
E |
1244 |
1201 |
2.48 |
|
|
|
11 |
E |
1244 |
1201 |
2.53 |
|
|
|
12 |
E |
876 |
846 |
160.90 |
|
|
|
12 |
E |
876 |
846 |
161.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16030.2 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 15472.3 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.074 |
|
|
|
2 |
N |
-0.066 |
|
|
|
3 |
H |
0.167 |
|
|
|
4 |
H |
0.167 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
H |
-0.169 |
|
|
|
7 |
H |
-0.169 |
|
|
|
8 |
H |
-0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.786 |
2.786 |
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 |
58.774 |
0.000 |
0.000 |
y |
0.000 |
58.705 |
-0.041 |
z |
0.000 |
-0.041 |
32.324 |
<r2> (average value of r
2) Å
2
<r2> |
35.717 |
(<r2>)1/2 |
5.976 |