Vibrational Frequencies calculated at B3LYP/3-21G*
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 |
3152 |
3033 |
4.13 |
|
|
|
2 |
A |
3134 |
3015 |
5.87 |
|
|
|
3 |
A |
3124 |
3005 |
0.94 |
|
|
|
4 |
A |
3086 |
2969 |
20.41 |
|
|
|
5 |
A |
3070 |
2953 |
12.09 |
|
|
|
6 |
A |
3056 |
2940 |
2.52 |
|
|
|
7 |
A |
1766 |
1699 |
133.14 |
|
|
|
8 |
A |
1543 |
1484 |
4.68 |
|
|
|
9 |
A |
1499 |
1442 |
4.23 |
|
|
|
10 |
A |
1498 |
1441 |
19.85 |
|
|
|
11 |
A |
1345 |
1294 |
5.40 |
|
|
|
12 |
A |
1329 |
1279 |
10.53 |
|
|
|
13 |
A |
1270 |
1222 |
5.22 |
|
|
|
14 |
A |
1242 |
1195 |
5.58 |
|
|
|
15 |
A |
1205 |
1159 |
1.11 |
|
|
|
16 |
A |
1144 |
1101 |
3.05 |
|
|
|
17 |
A |
1083 |
1042 |
86.67 |
|
|
|
18 |
A |
1001 |
963 |
4.59 |
|
|
|
19 |
A |
988 |
950 |
10.66 |
|
|
|
20 |
A |
889 |
855 |
11.94 |
|
|
|
21 |
A |
835 |
803 |
2.20 |
|
|
|
22 |
A |
770 |
741 |
1.39 |
|
|
|
23 |
A |
712 |
685 |
4.77 |
|
|
|
24 |
A |
661 |
636 |
0.84 |
|
|
|
25 |
A |
566 |
545 |
3.69 |
|
|
|
26 |
A |
484 |
465 |
3.73 |
|
|
|
27 |
A |
451 |
434 |
0.27 |
|
|
|
28 |
A |
425 |
409 |
7.26 |
|
|
|
29 |
A |
189 |
182 |
2.40 |
|
|
|
30 |
A |
50 |
48 |
10.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20783.9 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 19994.1 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 B3LYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.455 |
|
|
|
2 |
C |
-0.482 |
|
|
|
3 |
H |
0.236 |
|
|
|
4 |
H |
0.248 |
|
|
|
5 |
C |
-0.542 |
|
|
|
6 |
H |
0.227 |
|
|
|
7 |
H |
0.233 |
|
|
|
8 |
C |
-0.632 |
|
|
|
9 |
S |
0.178 |
|
|
|
10 |
H |
0.256 |
|
|
|
11 |
O |
-0.430 |
|
|
|
12 |
H |
0.252 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.798 |
1.245 |
0.181 |
1.489 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.278 |
1.113 |
0.606 |
y |
1.113 |
-38.648 |
0.089 |
z |
0.606 |
0.089 |
-42.259 |
|
Traceless |
| x | y | z |
x |
-12.825 |
1.113 |
0.606 |
y |
1.113 |
9.121 |
0.089 |
z |
0.606 |
0.089 |
3.704 |
|
Polar |
3z2-r2 | 7.408 |
x2-y2 | -14.631 |
xy | 1.113 |
xz | 0.606 |
yz | 0.089 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.185 |
0.119 |
-0.250 |
y |
0.119 |
8.432 |
0.070 |
z |
-0.250 |
0.070 |
5.740 |
<r2> (average value of r
2) Å
2
<r2> |
188.634 |
(<r2>)1/2 |
13.734 |