Vibrational Frequencies calculated at B97D3/6-31+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' |
3215 |
3159 |
1.56 |
|
|
|
2 |
A' |
3170 |
3115 |
11.39 |
|
|
|
3 |
A' |
3153 |
3098 |
10.94 |
|
|
|
4 |
A' |
3075 |
3022 |
16.26 |
|
|
|
5 |
A' |
2982 |
2931 |
47.08 |
|
|
|
6 |
A' |
1551 |
1525 |
1.86 |
|
|
|
7 |
A' |
1472 |
1446 |
3.16 |
|
|
|
8 |
A' |
1459 |
1434 |
14.75 |
|
|
|
9 |
A' |
1392 |
1368 |
0.11 |
|
|
|
10 |
A' |
1354 |
1331 |
1.78 |
|
|
|
11 |
A' |
1231 |
1210 |
10.80 |
|
|
|
12 |
A' |
1154 |
1135 |
9.53 |
|
|
|
13 |
A' |
1083 |
1064 |
2.63 |
|
|
|
14 |
A' |
1049 |
1031 |
4.73 |
|
|
|
15 |
A' |
975 |
958 |
2.10 |
|
|
|
16 |
A' |
838 |
823 |
12.22 |
|
|
|
17 |
A' |
730 |
717 |
0.90 |
|
|
|
18 |
A' |
653 |
641 |
1.82 |
|
|
|
19 |
A' |
544 |
534 |
0.51 |
|
|
|
20 |
A' |
301 |
296 |
0.87 |
|
|
|
21 |
A" |
3041 |
2988 |
17.55 |
|
|
|
22 |
A" |
1456 |
1430 |
8.82 |
|
|
|
23 |
A" |
1034 |
1016 |
0.24 |
|
|
|
24 |
A" |
860 |
845 |
0.22 |
|
|
|
25 |
A" |
788 |
774 |
17.61 |
|
|
|
26 |
A" |
665 |
654 |
78.14 |
|
|
|
27 |
A" |
553 |
543 |
0.99 |
|
|
|
28 |
A" |
457 |
449 |
5.99 |
|
|
|
29 |
A" |
221 |
217 |
3.25 |
|
|
|
30 |
A" |
90 |
88 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20269.8 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 19921.2 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.140 |
|
|
|
2 |
C |
-0.242 |
|
|
|
3 |
H |
0.135 |
|
|
|
4 |
C |
0.079 |
|
|
|
5 |
C |
0.013 |
|
|
|
6 |
H |
0.169 |
|
|
|
7 |
C |
-0.151 |
|
|
|
8 |
S |
-0.026 |
|
|
|
9 |
H |
0.167 |
|
|
|
10 |
H |
0.173 |
|
|
|
11 |
H |
0.173 |
|
|
|
12 |
C |
-0.628 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.364 |
0.634 |
0.000 |
0.731 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.646 |
0.652 |
0.000 |
y |
0.652 |
-37.848 |
0.000 |
z |
0.000 |
0.000 |
-46.810 |
|
Traceless |
| x | y | z |
x |
0.683 |
0.652 |
0.000 |
y |
0.652 |
6.380 |
0.000 |
z |
0.000 |
0.000 |
-7.063 |
|
Polar |
3z2-r2 | -14.126 |
x2-y2 | -3.798 |
xy | 0.652 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.761 |
0.463 |
0.000 |
y |
0.463 |
13.379 |
0.000 |
z |
0.000 |
0.000 |
7.447 |
<r2> (average value of r
2) Å
2
<r2> |
179.546 |
(<r2>)1/2 |
13.399 |