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 |
3406 |
3084 |
3.55 |
|
|
|
2 |
A |
3364 |
3046 |
9.79 |
|
|
|
3 |
A |
3346 |
3030 |
11.54 |
|
|
|
4 |
A |
3253 |
2946 |
18.57 |
|
|
|
5 |
A |
3172 |
2872 |
34.98 |
|
|
|
6 |
A |
1756 |
1590 |
4.51 |
|
|
|
7 |
A |
1634 |
1479 |
9.81 |
|
|
|
8 |
A |
1610 |
1458 |
9.88 |
|
|
|
9 |
A |
1540 |
1394 |
2.65 |
|
|
|
10 |
A |
1495 |
1353 |
0.03 |
|
|
|
11 |
A |
1377 |
1247 |
9.35 |
|
|
|
12 |
A |
1253 |
1135 |
14.49 |
|
|
|
13 |
A |
1196 |
1083 |
0.40 |
|
|
|
14 |
A |
1122 |
1016 |
0.62 |
|
|
|
15 |
A |
1071 |
970 |
1.48 |
|
|
|
16 |
A |
909 |
823 |
16.19 |
|
|
|
17 |
A |
798 |
723 |
0.69 |
|
|
|
18 |
A |
709 |
642 |
4.65 |
|
|
|
19 |
A |
586 |
531 |
0.90 |
|
|
|
20 |
A |
323 |
292 |
0.92 |
|
|
|
21 |
A |
3229 |
2924 |
20.76 |
|
|
|
22 |
A |
1598 |
1447 |
6.26 |
|
|
|
23 |
A |
1159 |
1049 |
0.47 |
|
|
|
24 |
A |
1040 |
942 |
0.23 |
|
|
|
25 |
A |
947 |
857 |
9.10 |
|
|
|
26 |
A |
803 |
727 |
61.88 |
|
|
|
27 |
A |
617 |
559 |
0.02 |
|
|
|
28 |
A |
517 |
468 |
3.34 |
|
|
|
29 |
A |
253 |
229 |
2.76 |
|
|
|
30 |
A |
121 |
110 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22101.0 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 20012.5 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 |
0.153 |
|
|
|
2 |
C |
-0.123 |
|
|
|
3 |
H |
0.146 |
|
|
|
4 |
C |
-0.208 |
|
|
|
5 |
C |
0.073 |
|
|
|
6 |
H |
0.175 |
|
|
|
7 |
C |
-0.228 |
|
|
|
8 |
S |
0.013 |
|
|
|
9 |
H |
0.154 |
|
|
|
10 |
H |
0.157 |
|
|
|
11 |
H |
0.157 |
|
|
|
12 |
C |
-0.469 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.798 |
0.496 |
0.000 |
0.940 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.440 |
0.913 |
0.000 |
y |
0.913 |
-37.117 |
0.000 |
z |
0.000 |
0.000 |
-46.232 |
|
Traceless |
| x | y | z |
x |
0.235 |
0.913 |
0.000 |
y |
0.913 |
6.719 |
0.000 |
z |
0.000 |
0.000 |
-6.954 |
|
Polar |
3z2-r2 | -13.907 |
x2-y2 | -4.323 |
xy | 0.913 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.166 |
0.340 |
0.000 |
y |
0.340 |
11.133 |
0.000 |
z |
0.000 |
0.000 |
5.599 |
<r2> (average value of r
2) Å
2
<r2> |
175.819 |
(<r2>)1/2 |
13.260 |