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' |
3270 |
2938 |
53.32 |
|
|
|
2 |
A' |
3242 |
2913 |
40.99 |
|
|
|
3 |
A' |
3213 |
2887 |
13.58 |
|
|
|
4 |
A' |
3201 |
2876 |
33.75 |
|
|
|
5 |
A' |
2909 |
2614 |
27.17 |
|
|
|
6 |
A' |
1654 |
1487 |
2.64 |
|
|
|
7 |
A' |
1641 |
1474 |
0.98 |
|
|
|
8 |
A' |
1638 |
1472 |
4.18 |
|
|
|
9 |
A' |
1567 |
1408 |
0.58 |
|
|
|
10 |
A' |
1526 |
1371 |
7.52 |
|
|
|
11 |
A' |
1413 |
1270 |
41.60 |
|
|
|
12 |
A' |
1234 |
1108 |
5.98 |
|
|
|
13 |
A' |
1118 |
1004 |
0.11 |
|
|
|
14 |
A' |
1024 |
920 |
1.13 |
|
|
|
15 |
A' |
932 |
837 |
4.57 |
|
|
|
16 |
A' |
795 |
715 |
4.61 |
|
|
|
17 |
A' |
380 |
341 |
0.77 |
|
|
|
18 |
A' |
244 |
219 |
2.62 |
|
|
|
19 |
A" |
3295 |
2961 |
49.19 |
|
|
|
20 |
A" |
3265 |
2934 |
43.96 |
|
|
|
21 |
A" |
3240 |
2911 |
0.40 |
|
|
|
22 |
A" |
1644 |
1477 |
5.99 |
|
|
|
23 |
A" |
1449 |
1302 |
0.02 |
|
|
|
24 |
A" |
1368 |
1229 |
0.56 |
|
|
|
25 |
A" |
1178 |
1058 |
1.75 |
|
|
|
26 |
A" |
946 |
850 |
0.01 |
|
|
|
27 |
A" |
808 |
726 |
2.12 |
|
|
|
28 |
A" |
260 |
234 |
0.42 |
|
|
|
29 |
A" |
201 |
181 |
20.35 |
|
|
|
30 |
A" |
113 |
102 |
4.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24383.4 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 21908.5 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*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.171 |
|
|
|
2 |
H |
0.162 |
|
|
|
3 |
H |
0.162 |
|
|
|
4 |
C |
-0.481 |
|
|
|
5 |
H |
0.178 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
C |
-0.324 |
|
|
|
8 |
H |
0.192 |
|
|
|
9 |
H |
0.192 |
|
|
|
10 |
C |
-0.453 |
|
|
|
11 |
H |
0.086 |
|
|
|
12 |
S |
-0.064 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.420 |
1.201 |
0.000 |
1.860 |
CHELPG |
1.370 |
1.216 |
0.000 |
1.832 |
AIM |
-0.345 |
1.834 |
0.000 |
1.866 |
ESP |
1.468 |
1.234 |
0.000 |
1.918 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.680 |
-2.917 |
0.005 |
y |
-2.917 |
-32.964 |
-0.006 |
z |
0.005 |
-0.006 |
-35.797 |
|
Traceless |
| x | y | z |
x |
-1.300 |
-2.917 |
0.005 |
y |
-2.917 |
2.774 |
-0.006 |
z |
0.005 |
-0.006 |
-1.475 |
|
Polar |
3z2-r2 | -2.949 |
x2-y2 | -2.716 |
xy | -2.917 |
xz | 0.005 |
yz | -0.006 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.642 |
-0.306 |
-0.000 |
y |
-0.306 |
6.379 |
-0.001 |
z |
-0.000 |
-0.001 |
5.702 |
<r2> (average value of r
2) Å
2
<r2> |
158.086 |
(<r2>)1/2 |
12.573 |