Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
3260 |
2962 |
12.94 |
|
|
|
2 |
A' |
3222 |
2927 |
40.77 |
|
|
|
3 |
A' |
3172 |
2883 |
30.76 |
|
|
|
4 |
A' |
3171 |
2881 |
34.04 |
|
|
|
5 |
A' |
3162 |
2873 |
36.58 |
|
|
|
6 |
A' |
1620 |
1472 |
2.35 |
|
|
|
7 |
A' |
1611 |
1463 |
1.00 |
|
|
|
8 |
A' |
1603 |
1456 |
10.01 |
|
|
|
9 |
A' |
1537 |
1396 |
1.51 |
|
|
|
10 |
A' |
1484 |
1348 |
3.72 |
|
|
|
11 |
A' |
1420 |
1290 |
30.09 |
|
|
|
12 |
A' |
1175 |
1068 |
2.17 |
|
|
|
13 |
A' |
1055 |
959 |
0.96 |
|
|
|
14 |
A' |
1048 |
952 |
4.66 |
|
|
|
15 |
A' |
791 |
719 |
1.89 |
|
|
|
16 |
A' |
734 |
667 |
1.40 |
|
|
|
17 |
A' |
372 |
338 |
0.94 |
|
|
|
18 |
A' |
212 |
193 |
0.64 |
|
|
|
19 |
A" |
3243 |
2947 |
9.86 |
|
|
|
20 |
A" |
3235 |
2939 |
54.45 |
|
|
|
21 |
A" |
3206 |
2913 |
2.28 |
|
|
|
22 |
A" |
1610 |
1463 |
8.31 |
|
|
|
23 |
A" |
1589 |
1444 |
6.67 |
|
|
|
24 |
A" |
1371 |
1246 |
0.01 |
|
|
|
25 |
A" |
1134 |
1031 |
0.13 |
|
|
|
26 |
A" |
1050 |
954 |
1.21 |
|
|
|
27 |
A" |
846 |
769 |
2.33 |
|
|
|
28 |
A" |
255 |
231 |
0.17 |
|
|
|
29 |
A" |
187 |
170 |
0.29 |
|
|
|
30 |
A" |
86 |
78 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24229.3 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 22014.7 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.405 |
|
|
|
2 |
H |
0.123 |
|
|
|
3 |
H |
0.148 |
|
|
|
4 |
H |
0.148 |
|
|
|
5 |
C |
-0.100 |
|
|
|
6 |
H |
0.135 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
S |
-0.314 |
|
|
|
9 |
C |
-0.299 |
|
|
|
10 |
H |
0.144 |
|
|
|
11 |
H |
0.144 |
|
|
|
12 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.083 |
-1.401 |
0.000 |
1.771 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.001 |
-2.237 |
0.000 |
y |
-2.237 |
-33.921 |
0.000 |
z |
0.000 |
0.000 |
-35.436 |
|
Traceless |
| x | y | z |
x |
2.678 |
-2.237 |
0.000 |
y |
-2.237 |
-0.203 |
0.000 |
z |
0.000 |
0.000 |
-2.475 |
|
Polar |
3z2-r2 | -4.950 |
x2-y2 | 1.920 |
xy | -2.237 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.494 |
-1.190 |
0.000 |
y |
-1.190 |
8.876 |
0.000 |
z |
0.000 |
0.000 |
7.177 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |