Vibrational Frequencies calculated at HSEh1PBE/STO-3G
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' |
3525 |
3113 |
8.06 |
92.57 |
0.28 |
0.43 |
2 |
A' |
3376 |
2981 |
1.18 |
41.58 |
0.60 |
0.75 |
3 |
A' |
3016 |
2663 |
9.67 |
58.22 |
0.28 |
0.44 |
4 |
A' |
1756 |
1551 |
77.04 |
9.60 |
0.16 |
0.28 |
5 |
A' |
1468 |
1297 |
27.25 |
5.03 |
0.09 |
0.17 |
6 |
A' |
1338 |
1181 |
8.54 |
20.85 |
0.73 |
0.85 |
7 |
A' |
1064 |
940 |
31.45 |
5.81 |
0.49 |
0.65 |
8 |
A' |
849 |
750 |
41.43 |
4.65 |
0.28 |
0.44 |
9 |
A' |
438 |
387 |
12.67 |
2.93 |
0.55 |
0.71 |
10 |
A" |
1114 |
984 |
1.00 |
0.31 |
0.75 |
0.86 |
11 |
A" |
747 |
659 |
42.06 |
3.47 |
0.75 |
0.86 |
12 |
A" |
437 |
386 |
28.84 |
6.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9563.6 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 8445.6 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 HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.307 |
|
|
|
2 |
C |
-0.092 |
|
|
|
3 |
S |
0.144 |
|
|
|
4 |
H |
0.152 |
|
|
|
5 |
H |
0.080 |
|
|
|
6 |
H |
0.024 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.988 |
0.551 |
0.000 |
1.131 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.746 |
-1.194 |
0.000 |
y |
-1.194 |
-18.408 |
0.000 |
z |
0.000 |
0.000 |
-23.438 |
|
Traceless |
| x | y | z |
x |
-4.823 |
-1.194 |
0.000 |
y |
-1.194 |
6.184 |
0.000 |
z |
0.000 |
0.000 |
-1.361 |
|
Polar |
3z2-r2 | -2.722 |
x2-y2 | -7.338 |
xy | -1.194 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.130 |
0.883 |
0.000 |
y |
0.883 |
3.896 |
0.000 |
z |
0.000 |
0.000 |
0.550 |
<r2> (average value of r
2) Å
2
<r2> |
66.533 |
(<r2>)1/2 |
8.157 |