Vibrational Frequencies calculated at B2PLYP/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' |
3550 |
3550 |
0.56 |
|
|
|
2 |
A' |
3390 |
3390 |
29.52 |
|
|
|
3 |
A' |
3340 |
3340 |
16.62 |
|
|
|
4 |
A' |
1840 |
1840 |
4.32 |
|
|
|
5 |
A' |
1647 |
1647 |
3.41 |
|
|
|
6 |
A' |
1431 |
1431 |
4.50 |
|
|
|
7 |
A' |
1085 |
1085 |
47.71 |
|
|
|
8 |
A' |
971 |
971 |
12.47 |
|
|
|
9 |
A' |
859 |
859 |
36.75 |
|
|
|
10 |
A' |
620 |
620 |
71.44 |
|
|
|
11 |
A' |
522 |
522 |
86.94 |
|
|
|
12 |
A' |
289 |
289 |
13.00 |
|
|
|
13 |
A' |
249 |
249 |
5.07 |
|
|
|
14 |
A' |
209 |
209 |
5.59 |
|
|
|
15 |
A" |
3588 |
3588 |
20.17 |
|
|
|
16 |
A" |
3554 |
3554 |
1.08 |
|
|
|
17 |
A" |
1649 |
1649 |
2.83 |
|
|
|
18 |
A" |
1121 |
1121 |
10.96 |
|
|
|
19 |
A" |
1010 |
1010 |
32.55 |
|
|
|
20 |
A" |
907 |
907 |
4.56 |
|
|
|
21 |
A" |
271 |
271 |
10.43 |
|
|
|
22 |
A" |
189 |
189 |
6.75 |
|
|
|
23 |
A" |
113 |
113 |
34.92 |
|
|
|
24 |
A" |
30 |
30 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16216.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16216.3 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.271 |
|
|
|
2 |
S |
0.799 |
|
|
|
3 |
N |
-0.378 |
|
|
|
4 |
O |
-0.335 |
|
|
|
5 |
O |
-0.335 |
|
|
|
6 |
H |
0.086 |
|
|
|
7 |
H |
0.094 |
|
|
|
8 |
H |
0.094 |
|
|
|
9 |
H |
0.123 |
|
|
|
10 |
H |
0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.338 |
0.992 |
0.000 |
1.048 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.594 |
-5.131 |
0.000 |
y |
-5.131 |
-33.304 |
0.000 |
z |
0.000 |
0.000 |
-37.465 |
|
Traceless |
| x | y | z |
x |
1.791 |
-5.131 |
0.000 |
y |
-5.131 |
2.225 |
0.000 |
z |
0.000 |
0.000 |
-4.016 |
|
Polar |
3z2-r2 | -8.032 |
x2-y2 | -0.290 |
xy | -5.131 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.454 |
-0.299 |
0.000 |
y |
-0.299 |
4.645 |
0.000 |
z |
0.000 |
0.000 |
4.678 |
<r2> (average value of r
2) Å
2
<r2> |
141.835 |
(<r2>)1/2 |
11.909 |