Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
3264 |
3147 |
0.68 |
|
|
|
2 |
A' |
3253 |
3136 |
0.92 |
|
|
|
3 |
A' |
3209 |
3094 |
5.86 |
|
|
|
4 |
A' |
3120 |
3008 |
18.26 |
|
|
|
5 |
A' |
3034 |
2925 |
38.48 |
|
|
|
6 |
A' |
1598 |
1540 |
3.23 |
|
|
|
7 |
A' |
1501 |
1447 |
12.97 |
|
|
|
8 |
A' |
1459 |
1407 |
4.59 |
|
|
|
9 |
A' |
1424 |
1373 |
1.88 |
|
|
|
10 |
A' |
1409 |
1359 |
3.28 |
|
|
|
11 |
A' |
1259 |
1214 |
3.64 |
|
|
|
12 |
A' |
1184 |
1141 |
2.39 |
|
|
|
13 |
A' |
1111 |
1071 |
4.31 |
|
|
|
14 |
A' |
1013 |
977 |
7.81 |
|
|
|
15 |
A' |
946 |
912 |
3.24 |
|
|
|
16 |
A' |
859 |
828 |
17.94 |
|
|
|
17 |
A' |
828 |
798 |
6.82 |
|
|
|
18 |
A' |
662 |
639 |
0.52 |
|
|
|
19 |
A' |
543 |
523 |
0.46 |
|
|
|
20 |
A' |
321 |
310 |
0.96 |
|
|
|
21 |
A" |
3086 |
2976 |
18.20 |
|
|
|
22 |
A" |
1489 |
1436 |
7.39 |
|
|
|
23 |
A" |
1061 |
1023 |
1.79 |
|
|
|
24 |
A" |
893 |
861 |
0.02 |
|
|
|
25 |
A" |
774 |
746 |
84.73 |
|
|
|
26 |
A" |
687 |
662 |
5.16 |
|
|
|
27 |
A" |
604 |
582 |
14.65 |
|
|
|
28 |
A" |
458 |
441 |
0.03 |
|
|
|
29 |
A" |
235 |
226 |
3.77 |
|
|
|
30 |
A" |
117 |
113 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20699.9 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 19958.9 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.130 |
|
|
0.169 |
2 |
C |
-0.192 |
|
|
-0.276 |
3 |
C |
0.286 |
|
|
0.302 |
4 |
C |
-0.247 |
|
|
-0.401 |
5 |
H |
0.163 |
|
|
0.206 |
6 |
C |
-0.169 |
|
|
-0.228 |
7 |
S |
0.041 |
|
|
0.046 |
8 |
H |
0.151 |
|
|
0.095 |
9 |
H |
0.162 |
|
|
0.110 |
10 |
H |
0.162 |
|
|
0.110 |
11 |
C |
-0.642 |
|
|
-0.367 |
12 |
H |
0.157 |
|
|
0.235 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.326 |
0.911 |
0.000 |
0.967 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.377 |
0.883 |
0.000 |
0.960 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.529 |
1.473 |
0.000 |
y |
1.473 |
-41.214 |
0.000 |
z |
0.000 |
0.000 |
-47.138 |
|
Traceless |
| x | y | z |
x |
4.647 |
1.473 |
0.000 |
y |
1.473 |
2.119 |
0.000 |
z |
0.000 |
0.000 |
-6.767 |
|
Polar |
3z2-r2 | -13.533 |
x2-y2 | 1.685 |
xy | 1.473 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.607 |
-0.472 |
0.000 |
y |
-0.472 |
13.750 |
0.000 |
z |
0.000 |
0.000 |
7.388 |
<r2> (average value of r
2) Å
2
<r2> |
189.218 |
(<r2>)1/2 |
13.756 |