Vibrational Frequencies calculated at TPSSh/6-31+G**
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 |
3296 |
3172 |
0.39 |
111.26 |
0.11 |
0.19 |
2 |
A1 |
1460 |
1405 |
14.11 |
18.89 |
0.34 |
0.50 |
3 |
A1 |
1342 |
1291 |
2.58 |
22.81 |
0.04 |
0.08 |
4 |
A1 |
1069 |
1028 |
1.22 |
4.72 |
0.23 |
0.38 |
5 |
A1 |
1026 |
988 |
19.26 |
8.31 |
0.16 |
0.27 |
6 |
A1 |
893 |
860 |
22.40 |
6.12 |
0.12 |
0.21 |
7 |
A2 |
896 |
862 |
0.00 |
0.28 |
0.75 |
0.86 |
8 |
A2 |
646 |
622 |
0.00 |
0.18 |
0.75 |
0.86 |
9 |
B1 |
858 |
826 |
46.16 |
0.00 |
0.75 |
0.86 |
10 |
B1 |
641 |
617 |
1.09 |
0.43 |
0.75 |
0.86 |
11 |
B2 |
3281 |
3158 |
0.06 |
66.97 |
0.75 |
0.86 |
12 |
B2 |
1578 |
1518 |
0.00 |
0.08 |
0.75 |
0.86 |
13 |
B2 |
1202 |
1157 |
5.03 |
0.70 |
0.75 |
0.86 |
14 |
B2 |
957 |
921 |
17.34 |
3.77 |
0.75 |
0.86 |
15 |
B2 |
852 |
820 |
5.32 |
0.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9997.6 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 9622.7 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.195 |
|
|
|
2 |
N |
-0.185 |
|
|
|
3 |
N |
-0.185 |
|
|
|
4 |
C |
-0.105 |
|
|
|
5 |
C |
-0.105 |
|
|
|
6 |
H |
0.193 |
|
|
|
7 |
H |
0.193 |
|
|
|
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 |
-3.495 |
3.495 |
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 |
3.528 |
0.000 |
0.000 |
y |
0.000 |
6.609 |
0.000 |
z |
0.000 |
0.000 |
6.440 |
<r2> (average value of r
2) Å
2
<r2> |
72.876 |
(<r2>)1/2 |
8.537 |