Vibrational Frequencies calculated at BLYP/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 |
3578 |
3311 |
14.33 |
|
|
|
2 |
A |
3467 |
3208 |
13.41 |
|
|
|
3 |
A |
3343 |
3093 |
18.24 |
|
|
|
4 |
A |
3268 |
3024 |
6.25 |
|
|
|
5 |
A |
3190 |
2952 |
170.28 |
|
|
|
6 |
A |
1752 |
1621 |
10.95 |
|
|
|
7 |
A |
1637 |
1515 |
68.79 |
|
|
|
8 |
A |
1499 |
1387 |
137.98 |
|
|
|
9 |
A |
1385 |
1281 |
18.78 |
|
|
|
10 |
A |
1325 |
1226 |
35.10 |
|
|
|
11 |
A |
1243 |
1150 |
14.52 |
|
|
|
12 |
A |
1200 |
1110 |
70.40 |
|
|
|
13 |
A |
1033 |
956 |
3.21 |
|
|
|
14 |
A |
969 |
896 |
66.23 |
|
|
|
15 |
A |
866 |
801 |
73.29 |
|
|
|
16 |
A |
791 |
732 |
51.03 |
|
|
|
17 |
A |
631 |
584 |
124.21 |
|
|
|
18 |
A |
547 |
506 |
22.76 |
|
|
|
19 |
A |
531 |
492 |
131.58 |
|
|
|
20 |
A |
462 |
427 |
10.19 |
|
|
|
21 |
A |
368 |
341 |
10.18 |
|
|
|
22 |
A |
294 |
272 |
7.70 |
|
|
|
23 |
A |
211 |
195 |
27.03 |
|
|
|
24 |
A |
93 |
86 |
17.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16841.6 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 15581.9 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.161 |
|
|
|
2 |
N |
-0.216 |
|
|
|
3 |
S |
-0.009 |
|
|
|
4 |
C |
-0.016 |
|
|
|
5 |
H |
0.205 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
N |
-0.350 |
|
|
|
8 |
H |
0.175 |
|
|
|
9 |
H |
0.161 |
|
|
|
10 |
N |
-0.288 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.049 |
-0.802 |
1.961 |
3.712 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.143 |
-3.859 |
0.924 |
y |
-3.859 |
-30.364 |
0.214 |
z |
0.924 |
0.214 |
-33.806 |
|
Traceless |
| x | y | z |
x |
1.942 |
-3.859 |
0.924 |
y |
-3.859 |
1.610 |
0.214 |
z |
0.924 |
0.214 |
-3.552 |
|
Polar |
3z2-r2 | -7.105 |
x2-y2 | 0.221 |
xy | -3.859 |
xz | 0.924 |
yz | 0.214 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.023 |
0.308 |
-0.223 |
y |
0.308 |
4.223 |
-0.175 |
z |
-0.223 |
-0.175 |
1.823 |
<r2> (average value of r
2) Å
2
<r2> |
166.404 |
(<r2>)1/2 |
12.900 |