Vibrational Frequencies calculated at HF/3-21G*
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 |
3869 |
3492 |
62.37 |
65.46 |
0.73 |
0.84 |
2 |
A |
3745 |
3380 |
92.27 |
101.29 |
0.16 |
0.27 |
3 |
A |
3344 |
3018 |
0.80 |
36.76 |
0.67 |
0.81 |
4 |
A |
3248 |
2932 |
10.16 |
83.66 |
0.75 |
0.86 |
5 |
A |
3197 |
2886 |
10.78 |
129.65 |
0.06 |
0.11 |
6 |
A |
1828 |
1650 |
157.88 |
7.85 |
0.68 |
0.81 |
7 |
A |
1658 |
1496 |
12.53 |
17.81 |
0.75 |
0.86 |
8 |
A |
1646 |
1486 |
12.14 |
22.43 |
0.71 |
0.83 |
9 |
A |
1565 |
1412 |
13.49 |
8.94 |
0.54 |
0.70 |
10 |
A |
1486 |
1342 |
416.50 |
1.86 |
0.06 |
0.11 |
11 |
A |
1437 |
1297 |
49.25 |
5.65 |
0.54 |
0.70 |
12 |
A |
1171 |
1057 |
8.05 |
1.16 |
0.75 |
0.86 |
13 |
A |
1137 |
1026 |
28.78 |
2.80 |
0.37 |
0.54 |
14 |
A |
1047 |
945 |
66.26 |
2.92 |
0.49 |
0.66 |
15 |
A |
789 |
712 |
267.23 |
0.44 |
0.75 |
0.86 |
16 |
A |
752 |
679 |
19.02 |
11.98 |
0.13 |
0.23 |
17 |
A |
617 |
557 |
74.00 |
2.38 |
0.75 |
0.86 |
18 |
A |
561 |
506 |
24.37 |
5.02 |
0.75 |
0.86 |
19 |
A |
466 |
421 |
1.45 |
2.64 |
0.70 |
0.82 |
20 |
A |
407 |
367 |
3.24 |
2.55 |
0.68 |
0.81 |
21 |
A |
67 |
60 |
0.26 |
0.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17017.9 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15360.3 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.234 |
|
|
|
2 |
S |
-0.201 |
|
|
|
3 |
C |
-0.657 |
|
|
|
4 |
N |
-0.872 |
|
|
|
5 |
H |
0.272 |
|
|
|
6 |
H |
0.236 |
|
|
|
7 |
H |
0.236 |
|
|
|
8 |
H |
0.365 |
|
|
|
9 |
H |
0.388 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.024 |
1.408 |
0.000 |
5.217 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.649 |
0.937 |
0.000 |
y |
0.937 |
-28.110 |
-0.000 |
z |
0.000 |
-0.000 |
-34.170 |
|
Traceless |
| x | y | z |
x |
-0.509 |
0.937 |
0.000 |
y |
0.937 |
4.800 |
-0.000 |
z |
0.000 |
-0.000 |
-4.291 |
|
Polar |
3z2-r2 | -8.581 |
x2-y2 | -3.539 |
xy | 0.937 |
xz | 0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.798 |
0.718 |
0.000 |
y |
0.718 |
5.296 |
0.000 |
z |
0.000 |
0.000 |
3.271 |
<r2> (average value of r
2) Å
2
<r2> |
108.284 |
(<r2>)1/2 |
10.406 |