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 |
A' |
3184 |
3065 |
4.70 |
|
|
|
2 |
A' |
3073 |
2958 |
16.27 |
|
|
|
3 |
A' |
1720 |
1655 |
407.75 |
|
|
|
4 |
A' |
1515 |
1458 |
10.09 |
|
|
|
5 |
A' |
1467 |
1412 |
15.34 |
|
|
|
6 |
A' |
1319 |
1269 |
219.93 |
|
|
|
7 |
A' |
1188 |
1143 |
2.02 |
|
|
|
8 |
A' |
1007 |
969 |
83.78 |
|
|
|
9 |
A' |
841 |
810 |
180.53 |
|
|
|
10 |
A' |
649 |
625 |
28.35 |
|
|
|
11 |
A' |
556 |
535 |
6.33 |
|
|
|
12 |
A' |
329 |
317 |
3.03 |
|
|
|
13 |
A" |
3167 |
3049 |
14.81 |
|
|
|
14 |
A" |
1491 |
1435 |
9.31 |
|
|
|
15 |
A" |
1167 |
1123 |
1.00 |
|
|
|
16 |
A" |
750 |
722 |
11.07 |
|
|
|
17 |
A" |
200 |
193 |
1.43 |
|
|
|
18 |
A" |
144 |
138 |
2.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11883.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 11437.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.106 |
|
|
|
2 |
O |
-0.090 |
|
|
|
3 |
O |
-0.060 |
|
|
|
4 |
O |
-0.038 |
|
|
|
5 |
C |
-0.249 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.182 |
|
|
|
8 |
H |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.493 |
-3.267 |
0.000 |
3.304 |
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 |
5.560 |
0.344 |
0.000 |
y |
0.344 |
6.955 |
0.000 |
z |
0.000 |
0.000 |
3.510 |
<r2> (average value of r
2) Å
2
<r2> |
101.318 |
(<r2>)1/2 |
10.066 |