Vibrational Frequencies calculated at B3LYPultrafine/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 |
3270 |
3133 |
1.54 |
|
|
|
2 |
A |
3225 |
3090 |
9.24 |
|
|
|
3 |
A |
3209 |
3074 |
9.58 |
|
|
|
4 |
A |
3126 |
2994 |
13.85 |
|
|
|
5 |
A |
3043 |
2915 |
33.68 |
|
|
|
6 |
A |
1613 |
1545 |
2.44 |
|
|
|
7 |
A |
1526 |
1462 |
1.88 |
|
|
|
8 |
A |
1509 |
1445 |
12.87 |
|
|
|
9 |
A |
1445 |
1384 |
0.64 |
|
|
|
10 |
A |
1398 |
1339 |
0.84 |
|
|
|
11 |
A |
1274 |
1220 |
10.62 |
|
|
|
12 |
A |
1184 |
1134 |
12.18 |
|
|
|
13 |
A |
1115 |
1069 |
1.30 |
|
|
|
14 |
A |
1074 |
1029 |
2.99 |
|
|
|
15 |
A |
1003 |
961 |
1.58 |
|
|
|
16 |
A |
856 |
820 |
12.08 |
|
|
|
17 |
A |
744 |
712 |
0.61 |
|
|
|
18 |
A |
662 |
634 |
2.71 |
|
|
|
19 |
A |
552 |
529 |
0.71 |
|
|
|
20 |
A |
304 |
291 |
0.81 |
|
|
|
21 |
A |
3094 |
2964 |
17.74 |
|
|
|
22 |
A |
1509 |
1446 |
7.41 |
|
|
|
23 |
A |
1072 |
1027 |
0.97 |
|
|
|
24 |
A |
906 |
868 |
0.39 |
|
|
|
25 |
A |
831 |
796 |
9.67 |
|
|
|
26 |
A |
702 |
673 |
56.81 |
|
|
|
27 |
A |
573 |
549 |
0.53 |
|
|
|
28 |
A |
472 |
452 |
4.22 |
|
|
|
29 |
A |
230 |
221 |
2.41 |
|
|
|
30 |
A |
105 |
101 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20813.2 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 19939.1 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.138 |
|
|
|
2 |
C |
-0.095 |
|
|
|
3 |
H |
0.132 |
|
|
|
4 |
C |
-0.124 |
|
|
|
5 |
C |
-0.105 |
|
|
|
6 |
H |
0.169 |
|
|
|
7 |
C |
-0.347 |
|
|
|
8 |
S |
0.230 |
|
|
|
9 |
H |
0.166 |
|
|
|
10 |
H |
0.170 |
|
|
|
11 |
H |
0.170 |
|
|
|
12 |
C |
-0.502 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.521 |
0.509 |
0.000 |
0.729 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.009 |
0.758 |
0.000 |
y |
0.758 |
-37.062 |
0.000 |
z |
0.000 |
0.000 |
-45.652 |
|
Traceless |
| x | y | z |
x |
0.348 |
0.758 |
0.000 |
y |
0.758 |
6.268 |
0.000 |
z |
0.000 |
0.000 |
-6.616 |
|
Polar |
3z2-r2 | -13.232 |
x2-y2 | -3.947 |
xy | 0.758 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.142 |
0.428 |
0.000 |
y |
0.428 |
11.670 |
0.000 |
z |
0.000 |
0.000 |
4.942 |
<r2> (average value of r
2) Å
2
<r2> |
178.234 |
(<r2>)1/2 |
13.350 |