Vibrational Frequencies calculated at HF/6-31G(2df,p)
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 |
3416 |
3093 |
3.22 |
|
|
|
2 |
A |
3374 |
3055 |
3.47 |
|
|
|
3 |
A |
3260 |
2952 |
21.91 |
|
|
|
4 |
A |
3239 |
2933 |
20.02 |
|
|
|
5 |
A |
3178 |
2877 |
26.98 |
|
|
|
6 |
A |
1751 |
1586 |
53.17 |
|
|
|
7 |
A |
1641 |
1486 |
37.30 |
|
|
|
8 |
A |
1604 |
1452 |
6.90 |
|
|
|
9 |
A |
1594 |
1443 |
4.41 |
|
|
|
10 |
A |
1538 |
1393 |
1.82 |
|
|
|
11 |
A |
1464 |
1325 |
25.81 |
|
|
|
12 |
A |
1362 |
1233 |
1.56 |
|
|
|
13 |
A |
1253 |
1134 |
7.01 |
|
|
|
14 |
A |
1163 |
1053 |
3.43 |
|
|
|
15 |
A |
1103 |
999 |
6.90 |
|
|
|
16 |
A |
1016 |
920 |
23.14 |
|
|
|
17 |
A |
970 |
878 |
21.56 |
|
|
|
18 |
A |
928 |
841 |
36.10 |
|
|
|
19 |
A |
901 |
816 |
6.87 |
|
|
|
20 |
A |
851 |
771 |
18.42 |
|
|
|
21 |
A |
723 |
654 |
1.81 |
|
|
|
22 |
A |
716 |
648 |
1.73 |
|
|
|
23 |
A |
591 |
535 |
2.48 |
|
|
|
24 |
A |
521 |
472 |
4.36 |
|
|
|
25 |
A |
353 |
320 |
2.30 |
|
|
|
26 |
A |
251 |
228 |
3.68 |
|
|
|
27 |
A |
155 |
141 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19456.2 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 17617.6 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.186 |
|
|
|
2 |
C |
0.272 |
|
|
|
3 |
C |
-0.073 |
|
|
|
4 |
H |
0.159 |
|
|
|
5 |
H |
0.143 |
|
|
|
6 |
H |
0.159 |
|
|
|
7 |
C |
-0.462 |
|
|
|
8 |
S |
0.027 |
|
|
|
9 |
N |
-0.289 |
|
|
|
10 |
H |
0.180 |
|
|
|
11 |
C |
-0.300 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.082 |
-1.067 |
0.000 |
1.070 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.667 |
4.292 |
0.000 |
y |
4.292 |
-40.826 |
-0.000 |
z |
0.000 |
-0.000 |
-44.394 |
|
Traceless |
| x | y | z |
x |
2.942 |
4.292 |
0.000 |
y |
4.292 |
1.204 |
-0.000 |
z |
0.000 |
-0.000 |
-4.147 |
|
Polar |
3z2-r2 | -8.294 |
x2-y2 | 1.159 |
xy | 4.292 |
xz | 0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.345 |
-0.326 |
0.000 |
y |
-0.326 |
9.184 |
0.000 |
z |
0.000 |
0.000 |
5.472 |
<r2> (average value of r
2) Å
2
<r2> |
177.194 |
(<r2>)1/2 |
13.311 |