Vibrational Frequencies calculated at HF/6-31G
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' |
3339 |
3015 |
7.32 |
|
|
|
2 |
A' |
3266 |
2949 |
40.32 |
|
|
|
3 |
A' |
3237 |
2923 |
19.04 |
|
|
|
4 |
A' |
3229 |
2916 |
37.29 |
|
|
|
5 |
A' |
3196 |
2886 |
34.64 |
|
|
|
6 |
A' |
1659 |
1498 |
4.08 |
|
|
|
7 |
A' |
1648 |
1488 |
2.14 |
|
|
|
8 |
A' |
1637 |
1478 |
14.43 |
|
|
|
9 |
A' |
1585 |
1431 |
5.76 |
|
|
|
10 |
A' |
1515 |
1368 |
4.39 |
|
|
|
11 |
A' |
1446 |
1306 |
44.94 |
|
|
|
12 |
A' |
1202 |
1085 |
4.32 |
|
|
|
13 |
A' |
1082 |
977 |
12.18 |
|
|
|
14 |
A' |
1076 |
972 |
1.77 |
|
|
|
15 |
A' |
733 |
662 |
4.81 |
|
|
|
16 |
A' |
684 |
617 |
3.42 |
|
|
|
17 |
A' |
363 |
328 |
2.03 |
|
|
|
18 |
A' |
202 |
182 |
0.85 |
|
|
|
19 |
A" |
3326 |
3003 |
14.72 |
|
|
|
20 |
A" |
3302 |
2982 |
42.44 |
|
|
|
21 |
A" |
3273 |
2955 |
5.40 |
|
|
|
22 |
A" |
1651 |
1491 |
9.43 |
|
|
|
23 |
A" |
1630 |
1472 |
12.71 |
|
|
|
24 |
A" |
1403 |
1267 |
0.04 |
|
|
|
25 |
A" |
1163 |
1050 |
0.00 |
|
|
|
26 |
A" |
1078 |
973 |
3.71 |
|
|
|
27 |
A" |
878 |
793 |
4.46 |
|
|
|
28 |
A" |
249 |
225 |
0.18 |
|
|
|
29 |
A" |
160 |
144 |
0.42 |
|
|
|
30 |
A" |
75 |
68 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24644.0 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 22251.1 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
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.457 |
-0.155 |
|
|
2 |
H |
0.164 |
0.023 |
|
|
3 |
H |
0.175 |
0.069 |
|
|
4 |
H |
0.175 |
0.069 |
|
|
5 |
C |
-0.529 |
0.108 |
|
|
6 |
H |
0.187 |
0.051 |
|
|
7 |
H |
0.187 |
0.051 |
|
|
8 |
S |
0.213 |
-0.374 |
|
|
9 |
C |
-0.687 |
-0.002 |
|
|
10 |
H |
0.186 |
0.035 |
|
|
11 |
H |
0.186 |
0.035 |
|
|
12 |
H |
0.199 |
0.091 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.260 |
-1.724 |
0.000 |
2.135 |
CHELPG |
-1.277 |
-1.617 |
0.000 |
2.061 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.224 |
-1.323 |
0.000 |
y |
-1.323 |
7.872 |
0.000 |
z |
0.000 |
0.000 |
5.483 |
<r2> (average value of r
2) Å
2
<r2> |
143.297 |
(<r2>)1/2 |
11.971 |