Vibrational Frequencies calculated at BLYP/6-31G
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' |
3278 |
3253 |
5.42 |
282.62 |
0.32 |
0.48 |
2 |
A' |
3008 |
2985 |
38.21 |
141.59 |
0.49 |
0.66 |
3 |
A' |
2414 |
2396 |
15.63 |
123.71 |
0.35 |
0.52 |
4 |
A' |
1595 |
1583 |
165.99 |
5.60 |
0.19 |
0.31 |
5 |
A' |
1329 |
1319 |
17.86 |
9.74 |
0.21 |
0.35 |
6 |
A' |
1113 |
1104 |
70.29 |
20.05 |
0.75 |
0.86 |
7 |
A' |
863 |
856 |
56.95 |
8.76 |
0.59 |
0.74 |
8 |
A' |
610 |
605 |
102.92 |
12.19 |
0.32 |
0.48 |
9 |
A' |
402 |
399 |
6.14 |
6.94 |
0.45 |
0.62 |
10 |
A" |
1008 |
1000 |
1.43 |
0.73 |
0.75 |
0.86 |
11 |
A" |
707 |
701 |
100.55 |
5.04 |
0.75 |
0.86 |
12 |
A" |
378 |
375 |
51.67 |
3.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8351.8 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 8288.3 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.407 |
|
|
|
2 |
C |
-0.186 |
|
|
|
3 |
S |
0.099 |
|
|
|
4 |
H |
0.259 |
|
|
|
5 |
H |
0.154 |
|
|
|
6 |
H |
0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.240 |
1.622 |
0.000 |
1.640 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.324 |
-1.320 |
0.000 |
y |
-1.320 |
-19.423 |
0.000 |
z |
0.000 |
0.000 |
-27.617 |
|
Traceless |
| x | y | z |
x |
-4.804 |
-1.320 |
0.000 |
y |
-1.320 |
8.547 |
0.000 |
z |
0.000 |
0.000 |
-3.743 |
|
Polar |
3z2-r2 | -7.486 |
x2-y2 | -8.901 |
xy | -1.320 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.971 |
1.422 |
0.000 |
y |
1.422 |
6.954 |
0.000 |
z |
0.000 |
0.000 |
2.188 |
<r2> (average value of r
2) Å
2
<r2> |
71.237 |
(<r2>)1/2 |
8.440 |