Vibrational Frequencies calculated at TPSSh/aug-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' |
3427 |
3315 |
1.67 |
216.04 |
0.29 |
0.45 |
2 |
A' |
3058 |
2958 |
28.31 |
132.17 |
0.38 |
0.55 |
3 |
A' |
2661 |
2574 |
0.57 |
106.56 |
0.17 |
0.29 |
4 |
A' |
1636 |
1583 |
187.88 |
25.27 |
0.19 |
0.32 |
5 |
A' |
1365 |
1320 |
21.26 |
2.59 |
0.10 |
0.18 |
6 |
A' |
1195 |
1156 |
25.49 |
13.41 |
0.40 |
0.57 |
7 |
A' |
909 |
879 |
51.51 |
6.27 |
0.16 |
0.27 |
8 |
A' |
700 |
677 |
70.18 |
7.44 |
0.10 |
0.18 |
9 |
A' |
411 |
397 |
17.77 |
3.55 |
0.28 |
0.44 |
10 |
A" |
1040 |
1006 |
1.60 |
0.40 |
0.75 |
0.86 |
11 |
A" |
727 |
703 |
75.71 |
1.81 |
0.75 |
0.86 |
12 |
A" |
394 |
381 |
28.20 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8761.4 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 8474.9 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.380 |
|
|
|
2 |
C |
0.378 |
|
|
|
3 |
S |
0.042 |
|
|
|
4 |
H |
0.025 |
|
|
|
5 |
H |
-0.253 |
|
|
|
6 |
H |
0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.838 |
1.036 |
0.000 |
1.332 |
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 |
7.101 |
1.367 |
0.000 |
y |
1.367 |
7.889 |
0.000 |
z |
0.000 |
0.000 |
4.780 |
<r2> (average value of r
2) Å
2
<r2> |
68.228 |
(<r2>)1/2 |
8.260 |