Vibrational Frequencies calculated at B97D3/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3120 |
3059 |
4.29 |
|
|
|
2 |
A1 |
2976 |
2918 |
26.26 |
|
|
|
3 |
A1 |
1492 |
1462 |
0.11 |
|
|
|
4 |
A1 |
1394 |
1367 |
2.80 |
|
|
|
5 |
A1 |
1270 |
1246 |
127.78 |
|
|
|
6 |
A1 |
1002 |
983 |
6.57 |
|
|
|
7 |
A1 |
696 |
683 |
0.51 |
|
|
|
8 |
A1 |
374 |
367 |
0.53 |
|
|
|
9 |
A2 |
3021 |
2962 |
0.00 |
|
|
|
10 |
A2 |
1464 |
1435 |
0.00 |
|
|
|
11 |
A2 |
911 |
894 |
0.00 |
|
|
|
12 |
A2 |
40 |
40 |
0.00 |
|
|
|
13 |
B1 |
3028 |
2969 |
27.23 |
|
|
|
14 |
B1 |
1488 |
1459 |
20.61 |
|
|
|
15 |
B1 |
1062 |
1041 |
0.29 |
|
|
|
16 |
B1 |
437 |
428 |
1.89 |
|
|
|
17 |
B1 |
144 |
141 |
1.18 |
|
|
|
18 |
B2 |
3119 |
3057 |
14.22 |
|
|
|
19 |
B2 |
2968 |
2910 |
3.09 |
|
|
|
20 |
B2 |
1459 |
1431 |
3.92 |
|
|
|
21 |
B2 |
1381 |
1354 |
15.21 |
|
|
|
22 |
B2 |
1199 |
1176 |
14.23 |
|
|
|
23 |
B2 |
919 |
901 |
2.78 |
|
|
|
24 |
B2 |
383 |
376 |
1.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17674.7 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 17328.3 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.009 |
|
|
|
2 |
S |
-0.131 |
|
|
|
3 |
C |
-0.482 |
|
|
|
4 |
C |
-0.482 |
|
|
|
5 |
H |
0.193 |
|
|
|
6 |
H |
0.193 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.175 |
|
|
|
9 |
H |
0.175 |
|
|
|
10 |
H |
0.175 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.052 |
3.052 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.936 |
0.000 |
0.000 |
y |
0.000 |
-31.833 |
0.000 |
z |
0.000 |
0.000 |
-32.921 |
|
Traceless |
| x | y | z |
x |
0.441 |
0.000 |
0.000 |
y |
0.000 |
0.595 |
0.000 |
z |
0.000 |
0.000 |
-1.036 |
|
Polar |
3z2-r2 | -2.072 |
x2-y2 | -0.103 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.869 |
0.000 |
0.000 |
y |
0.000 |
6.599 |
0.000 |
z |
0.000 |
0.000 |
10.277 |
<r2> (average value of r
2) Å
2
<r2> |
116.044 |
(<r2>)1/2 |
10.772 |