Vibrational Frequencies calculated at B1B95/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' |
3485 |
3350 |
2.44 |
215.62 |
0.31 |
0.48 |
2 |
A' |
3079 |
2959 |
30.28 |
130.57 |
0.39 |
0.56 |
3 |
A' |
2702 |
2597 |
0.94 |
108.75 |
0.27 |
0.43 |
4 |
A' |
1710 |
1643 |
167.96 |
15.24 |
0.22 |
0.37 |
5 |
A' |
1375 |
1322 |
26.67 |
3.96 |
0.12 |
0.22 |
6 |
A' |
1193 |
1147 |
27.78 |
12.98 |
0.61 |
0.76 |
7 |
A' |
917 |
881 |
45.43 |
5.28 |
0.50 |
0.67 |
8 |
A' |
715 |
687 |
66.15 |
4.92 |
0.25 |
0.40 |
9 |
A' |
420 |
404 |
16.79 |
3.30 |
0.44 |
0.62 |
10 |
A" |
1060 |
1019 |
2.77 |
0.49 |
0.75 |
0.86 |
11 |
A" |
733 |
704 |
65.70 |
3.48 |
0.75 |
0.86 |
12 |
A" |
415 |
399 |
37.94 |
4.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8901.4 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8556.0 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.173 |
|
|
|
2 |
C |
-0.049 |
|
|
|
3 |
S |
-0.040 |
|
|
|
4 |
H |
0.101 |
|
|
|
5 |
H |
0.053 |
|
|
|
6 |
H |
0.108 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.561 |
1.128 |
0.000 |
1.260 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.198 |
-1.351 |
0.000 |
y |
-1.351 |
-19.600 |
0.000 |
z |
0.000 |
0.000 |
-27.030 |
|
Traceless |
| x | y | z |
x |
-3.884 |
-1.351 |
0.000 |
y |
-1.351 |
7.515 |
0.000 |
z |
0.000 |
0.000 |
-3.631 |
|
Polar |
3z2-r2 | -7.261 |
x2-y2 | -7.599 |
xy | -1.351 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.681 |
1.147 |
0.000 |
y |
1.147 |
6.553 |
0.000 |
z |
0.000 |
0.000 |
2.424 |
<r2> (average value of r
2) Å
2
<r2> |
67.079 |
(<r2>)1/2 |
8.190 |