Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3240 |
3076 |
17.82 |
|
|
|
2 |
A1 |
3078 |
2922 |
0.24 |
|
|
|
3 |
A1 |
1752 |
1663 |
6.83 |
|
|
|
4 |
A1 |
1518 |
1441 |
6.99 |
|
|
|
5 |
A1 |
1317 |
1250 |
0.36 |
|
|
|
6 |
A1 |
1152 |
1094 |
0.44 |
|
|
|
7 |
A1 |
985 |
935 |
0.05 |
|
|
|
8 |
A1 |
734 |
697 |
2.85 |
|
|
|
9 |
A1 |
519 |
493 |
0.03 |
|
|
|
10 |
A2 |
3116 |
2958 |
0.00 |
|
|
|
11 |
A2 |
1165 |
1106 |
0.00 |
|
|
|
12 |
A2 |
986 |
936 |
0.00 |
|
|
|
13 |
A2 |
961 |
912 |
0.00 |
|
|
|
14 |
A2 |
377 |
358 |
0.00 |
|
|
|
15 |
B1 |
3118 |
2960 |
20.70 |
|
|
|
16 |
B1 |
1149 |
1091 |
10.17 |
|
|
|
17 |
B1 |
921 |
874 |
0.12 |
|
|
|
18 |
B1 |
689 |
654 |
44.73 |
|
|
|
19 |
B1 |
92 |
87 |
4.84 |
|
|
|
20 |
B2 |
3217 |
3054 |
3.62 |
|
|
|
21 |
B2 |
3078 |
2922 |
66.50 |
|
|
|
22 |
B2 |
1513 |
1437 |
0.06 |
|
|
|
23 |
B2 |
1380 |
1310 |
1.62 |
|
|
|
24 |
B2 |
1276 |
1211 |
7.49 |
|
|
|
25 |
B2 |
995 |
945 |
7.67 |
|
|
|
26 |
B2 |
828 |
786 |
0.54 |
|
|
|
27 |
B2 |
657 |
624 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19906.3 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 18897.1 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.108 |
|
|
|
2 |
C |
-0.508 |
|
|
|
3 |
C |
-0.508 |
|
|
|
4 |
C |
-0.119 |
|
|
|
5 |
C |
-0.119 |
|
|
|
6 |
H |
0.202 |
|
|
|
7 |
H |
0.202 |
|
|
|
8 |
H |
0.202 |
|
|
|
9 |
H |
0.202 |
|
|
|
10 |
H |
0.168 |
|
|
|
11 |
H |
0.168 |
|
|
|
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 |
-1.988 |
1.988 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.204 |
0.000 |
0.000 |
y |
0.000 |
-32.070 |
0.000 |
z |
0.000 |
0.000 |
-38.596 |
|
Traceless |
| x | y | z |
x |
-3.871 |
0.000 |
0.000 |
y |
0.000 |
6.830 |
0.000 |
z |
0.000 |
0.000 |
-2.959 |
|
Polar |
3z2-r2 | -5.917 |
x2-y2 | -7.134 |
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 |
5.164 |
0.000 |
0.000 |
y |
0.000 |
9.851 |
0.000 |
z |
0.000 |
0.000 |
8.427 |
<r2> (average value of r
2) Å
2
<r2> |
127.694 |
(<r2>)1/2 |
11.300 |