Vibrational Frequencies calculated at B1B95/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' |
3510 |
3359 |
5.18 |
201.49 |
0.31 |
0.48 |
2 |
A' |
3080 |
2948 |
27.97 |
126.77 |
0.39 |
0.56 |
3 |
A' |
2702 |
2585 |
0.78 |
108.39 |
0.26 |
0.41 |
4 |
A' |
1695 |
1622 |
193.95 |
21.31 |
0.19 |
0.32 |
5 |
A' |
1393 |
1333 |
19.97 |
5.08 |
0.09 |
0.16 |
6 |
A' |
1192 |
1140 |
26.75 |
11.95 |
0.63 |
0.77 |
7 |
A' |
924 |
884 |
54.88 |
4.27 |
0.51 |
0.68 |
8 |
A' |
714 |
683 |
79.35 |
4.41 |
0.24 |
0.39 |
9 |
A' |
426 |
408 |
18.32 |
4.19 |
0.47 |
0.64 |
10 |
A" |
1069 |
1023 |
2.38 |
0.61 |
0.75 |
0.86 |
11 |
A" |
742 |
710 |
86.40 |
2.43 |
0.75 |
0.86 |
12 |
A" |
402 |
384 |
40.44 |
2.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8924.4 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 8539.8 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.292 |
|
|
|
2 |
C |
-0.082 |
|
|
|
3 |
S |
-0.060 |
|
|
|
4 |
H |
0.189 |
|
|
|
5 |
H |
0.130 |
|
|
|
6 |
H |
0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.733 |
1.216 |
0.000 |
1.420 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.085 |
-1.526 |
0.000 |
y |
-1.526 |
-19.492 |
0.000 |
z |
0.000 |
0.000 |
-27.537 |
|
Traceless |
| x | y | z |
x |
-4.571 |
-1.526 |
0.000 |
y |
-1.526 |
8.319 |
0.000 |
z |
0.000 |
0.000 |
-3.749 |
|
Polar |
3z2-r2 | -7.497 |
x2-y2 | -8.593 |
xy | -1.526 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.187 |
1.305 |
0.000 |
y |
1.305 |
6.832 |
0.000 |
z |
0.000 |
0.000 |
3.144 |
<r2> (average value of r
2) Å
2
<r2> |
67.226 |
(<r2>)1/2 |
8.199 |