Vibrational Frequencies calculated at B3LYP/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 |
3277 |
3147 |
1.49 |
|
|
|
2 |
A |
3245 |
3116 |
2.13 |
|
|
|
3 |
A |
3139 |
3014 |
15.97 |
|
|
|
4 |
A |
3110 |
2987 |
15.11 |
|
|
|
5 |
A |
3055 |
2933 |
23.07 |
|
|
|
6 |
A |
1586 |
1523 |
28.09 |
|
|
|
7 |
A |
1514 |
1454 |
29.69 |
|
|
|
8 |
A |
1507 |
1447 |
5.68 |
|
|
|
9 |
A |
1495 |
1436 |
25.98 |
|
|
|
10 |
A |
1442 |
1385 |
1.40 |
|
|
|
11 |
A |
1360 |
1306 |
13.40 |
|
|
|
12 |
A |
1266 |
1216 |
1.64 |
|
|
|
13 |
A |
1174 |
1127 |
4.58 |
|
|
|
14 |
A |
1080 |
1037 |
4.39 |
|
|
|
15 |
A |
1028 |
988 |
8.66 |
|
|
|
16 |
A |
950 |
912 |
16.53 |
|
|
|
17 |
A |
881 |
846 |
30.14 |
|
|
|
18 |
A |
824 |
791 |
11.25 |
|
|
|
19 |
A |
817 |
785 |
37.99 |
|
|
|
20 |
A |
735 |
705 |
7.66 |
|
|
|
21 |
A |
668 |
642 |
2.34 |
|
|
|
22 |
A |
652 |
626 |
0.51 |
|
|
|
23 |
A |
556 |
534 |
2.50 |
|
|
|
24 |
A |
487 |
468 |
1.91 |
|
|
|
25 |
A |
333 |
320 |
2.25 |
|
|
|
26 |
A |
232 |
223 |
3.45 |
|
|
|
27 |
A |
129 |
124 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18271.2 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 17545.8 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.182 |
0.109 |
|
0.152 |
2 |
C |
0.308 |
0.474 |
|
0.563 |
3 |
C |
-0.128 |
0.156 |
|
0.076 |
4 |
H |
0.172 |
0.135 |
|
0.181 |
5 |
H |
0.152 |
0.094 |
|
0.141 |
6 |
H |
0.172 |
0.136 |
|
0.181 |
7 |
C |
-0.503 |
-0.446 |
|
-0.624 |
8 |
S |
0.237 |
-0.024 |
|
0.001 |
9 |
N |
-0.381 |
-0.493 |
|
-0.485 |
10 |
H |
0.176 |
0.206 |
|
0.235 |
11 |
C |
-0.386 |
-0.348 |
|
-0.420 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.096 |
-1.135 |
0.000 |
1.139 |
CHELPG |
0.175 |
-1.105 |
0.000 |
1.119 |
AIM |
|
|
|
|
ESP |
0.106 |
-1.080 |
0.000 |
1.085 |
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
180.274 |
(<r2>)1/2 |
13.427 |