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 |
3265 |
3151 |
0.17 |
110.65 |
0.08 |
0.16 |
2 |
A1 |
1449 |
1398 |
14.91 |
16.90 |
0.28 |
0.44 |
3 |
A1 |
1338 |
1291 |
2.98 |
26.41 |
0.03 |
0.06 |
4 |
A1 |
1062 |
1025 |
1.65 |
4.42 |
0.23 |
0.38 |
5 |
A1 |
1025 |
989 |
17.27 |
8.47 |
0.11 |
0.20 |
6 |
A1 |
890 |
859 |
20.29 |
6.42 |
0.10 |
0.18 |
7 |
A2 |
915 |
883 |
0.00 |
0.05 |
0.75 |
0.86 |
8 |
A2 |
656 |
633 |
0.00 |
0.12 |
0.75 |
0.86 |
9 |
B1 |
866 |
836 |
40.83 |
0.03 |
0.75 |
0.86 |
10 |
B1 |
648 |
626 |
1.61 |
0.27 |
0.75 |
0.86 |
11 |
B2 |
3250 |
3137 |
0.04 |
61.03 |
0.75 |
0.86 |
12 |
B2 |
1570 |
1515 |
0.02 |
0.05 |
0.75 |
0.86 |
13 |
B2 |
1199 |
1157 |
4.21 |
0.60 |
0.75 |
0.86 |
14 |
B2 |
961 |
927 |
20.36 |
2.55 |
0.75 |
0.86 |
15 |
B2 |
838 |
809 |
4.03 |
0.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9964.9 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 9618.1 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 TPSSh/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.097 |
|
|
|
2 |
N |
-0.431 |
|
|
|
3 |
N |
-0.431 |
|
|
|
4 |
C |
0.098 |
|
|
|
5 |
C |
0.098 |
|
|
|
6 |
H |
0.381 |
|
|
|
7 |
H |
0.381 |
|
|
|
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 |
-3.321 |
3.321 |
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 |
3.942 |
0.000 |
0.000 |
y |
0.000 |
6.847 |
0.000 |
z |
0.000 |
0.000 |
6.677 |
<r2> (average value of r
2) Å
2
<r2> |
72.341 |
(<r2>)1/2 |
8.505 |