Vibrational Frequencies calculated at M06-2X/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 |
A' |
3554 |
3378 |
51.26 |
|
|
|
2 |
A' |
3212 |
3053 |
0.06 |
|
|
|
3 |
A' |
3100 |
2947 |
0.10 |
|
|
|
4 |
A' |
1595 |
1516 |
51.22 |
|
|
|
5 |
A' |
1467 |
1395 |
6.73 |
|
|
|
6 |
A' |
1376 |
1308 |
20.93 |
|
|
|
7 |
A' |
1190 |
1131 |
189.25 |
|
|
|
8 |
A' |
1004 |
954 |
39.66 |
|
|
|
9 |
A' |
911 |
865 |
122.35 |
|
|
|
10 |
A' |
757 |
720 |
13.11 |
|
|
|
11 |
A' |
693 |
659 |
251.29 |
|
|
|
12 |
A' |
507 |
482 |
48.91 |
|
|
|
13 |
A' |
485 |
461 |
21.70 |
|
|
|
14 |
A' |
297 |
282 |
4.92 |
|
|
|
15 |
A" |
3674 |
3491 |
64.42 |
|
|
|
16 |
A" |
3219 |
3060 |
0.00 |
|
|
|
17 |
A" |
1469 |
1396 |
0.11 |
|
|
|
18 |
A" |
1414 |
1344 |
256.50 |
|
|
|
19 |
A" |
1104 |
1049 |
0.91 |
|
|
|
20 |
A" |
990 |
941 |
1.60 |
|
|
|
21 |
A" |
404 |
384 |
0.07 |
|
|
|
22 |
A" |
332 |
315 |
3.98 |
|
|
|
23 |
A" |
224 |
213 |
6.52 |
|
|
|
24 |
A" |
199 |
189 |
36.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16587.8 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 15765.0 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 M06-2X/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.540 |
|
|
|
2 |
S |
1.190 |
|
|
|
3 |
N |
-0.760 |
|
|
|
4 |
O |
-0.551 |
|
|
|
5 |
O |
-0.551 |
|
|
|
6 |
H |
0.196 |
|
|
|
7 |
H |
0.186 |
|
|
|
8 |
H |
0.186 |
|
|
|
9 |
H |
0.323 |
|
|
|
10 |
H |
0.323 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.621 |
3.070 |
0.000 |
3.472 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.865 |
5.690 |
0.000 |
y |
5.690 |
-36.453 |
0.000 |
z |
0.000 |
0.000 |
-40.681 |
|
Traceless |
| x | y | z |
x |
6.701 |
5.690 |
0.000 |
y |
5.690 |
-0.180 |
0.000 |
z |
0.000 |
0.000 |
-6.521 |
|
Polar |
3z2-r2 | -13.043 |
x2-y2 | 4.588 |
xy | 5.690 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.751 |
0.352 |
0.000 |
y |
0.352 |
5.618 |
0.000 |
z |
0.000 |
0.000 |
5.768 |
<r2> (average value of r
2) Å
2
<r2> |
120.300 |
(<r2>)1/2 |
10.968 |