Vibrational Frequencies calculated at HSEh1PBE/TZVP
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' |
3728 |
3579 |
50.03 |
99.29 |
0.61 |
0.76 |
2 |
A' |
3590 |
3447 |
56.52 |
199.28 |
0.15 |
0.26 |
3 |
A' |
3111 |
2987 |
25.22 |
149.13 |
0.31 |
0.48 |
4 |
A' |
1648 |
1582 |
205.97 |
4.31 |
0.66 |
0.79 |
5 |
A' |
1474 |
1416 |
185.31 |
0.22 |
0.25 |
0.40 |
6 |
A' |
1331 |
1278 |
108.53 |
2.45 |
0.65 |
0.79 |
7 |
A' |
1150 |
1104 |
22.93 |
10.70 |
0.41 |
0.58 |
8 |
A' |
895 |
859 |
15.99 |
13.61 |
0.21 |
0.35 |
9 |
A' |
436 |
419 |
1.79 |
4.58 |
0.70 |
0.82 |
10 |
A" |
963 |
925 |
31.98 |
2.52 |
0.75 |
0.86 |
11 |
A" |
635 |
609 |
7.53 |
1.15 |
0.75 |
0.86 |
12 |
A" |
399 |
383 |
202.51 |
0.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9679.8 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 9293.6 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.085 |
|
|
|
2 |
S |
-0.227 |
|
|
|
3 |
N |
-0.318 |
|
|
|
4 |
H |
0.135 |
|
|
|
5 |
H |
0.250 |
|
|
|
6 |
H |
0.245 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.278 |
3.144 |
0.000 |
4.542 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.531 |
1.217 |
0.000 |
y |
1.217 |
-22.459 |
0.000 |
z |
0.000 |
0.000 |
-27.496 |
|
Traceless |
| x | y | z |
x |
2.446 |
1.217 |
0.000 |
y |
1.217 |
2.555 |
0.000 |
z |
0.000 |
0.000 |
-5.001 |
|
Polar |
3z2-r2 | -10.002 |
x2-y2 | -0.072 |
xy | 1.217 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.663 |
2.200 |
0.000 |
y |
2.200 |
7.128 |
0.000 |
z |
0.000 |
0.000 |
3.245 |
<r2> (average value of r
2) Å
2
<r2> |
67.122 |
(<r2>)1/2 |
8.193 |