Vibrational Frequencies calculated at B3LYP/CEP-121G
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 |
3127 |
3048 |
21.77 |
|
|
|
2 |
A |
3088 |
3009 |
19.87 |
|
|
|
3 |
A |
3071 |
2993 |
31.48 |
|
|
|
4 |
A |
3044 |
2966 |
25.96 |
|
|
|
5 |
A |
3015 |
2938 |
34.94 |
|
|
|
6 |
A |
2999 |
2923 |
15.88 |
|
|
|
7 |
A |
1672 |
1629 |
359.13 |
|
|
|
8 |
A |
1513 |
1474 |
3.08 |
|
|
|
9 |
A |
1500 |
1462 |
6.74 |
|
|
|
10 |
A |
1483 |
1445 |
10.55 |
|
|
|
11 |
A |
1369 |
1334 |
0.29 |
|
|
|
12 |
A |
1327 |
1294 |
3.95 |
|
|
|
13 |
A |
1306 |
1273 |
12.95 |
|
|
|
14 |
A |
1248 |
1217 |
1.38 |
|
|
|
15 |
A |
1190 |
1160 |
2.86 |
|
|
|
16 |
A |
1126 |
1097 |
6.68 |
|
|
|
17 |
A |
1068 |
1041 |
23.43 |
|
|
|
18 |
A |
1040 |
1013 |
3.49 |
|
|
|
19 |
A |
1022 |
996 |
77.41 |
|
|
|
20 |
A |
907 |
884 |
18.31 |
|
|
|
21 |
A |
874 |
852 |
4.78 |
|
|
|
22 |
A |
838 |
817 |
19.22 |
|
|
|
23 |
A |
647 |
630 |
4.25 |
|
|
|
24 |
A |
594 |
579 |
21.97 |
|
|
|
25 |
A |
570 |
556 |
32.26 |
|
|
|
26 |
A |
465 |
453 |
1.92 |
|
|
|
27 |
A |
453 |
441 |
0.93 |
|
|
|
28 |
A |
384 |
375 |
3.13 |
|
|
|
29 |
A |
218 |
212 |
2.00 |
|
|
|
30 |
A |
119 |
116 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20637.9 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 20111.6 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.247 |
|
|
|
2 |
H |
0.189 |
|
|
|
3 |
H |
0.183 |
|
|
|
4 |
C |
-0.282 |
|
|
|
5 |
H |
0.161 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
C |
-0.554 |
|
|
|
8 |
H |
0.192 |
|
|
|
9 |
H |
0.200 |
|
|
|
10 |
C |
-0.177 |
|
|
|
11 |
O |
-0.111 |
|
|
|
12 |
S |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.212 |
-2.218 |
0.475 |
4.784 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.189 |
-1.313 |
0.114 |
y |
-1.313 |
-43.650 |
0.030 |
z |
0.114 |
0.030 |
-42.039 |
|
Traceless |
| x | y | z |
x |
-5.344 |
-1.313 |
0.114 |
y |
-1.313 |
1.464 |
0.030 |
z |
0.114 |
0.030 |
3.880 |
|
Polar |
3z2-r2 | 7.760 |
x2-y2 | -4.539 |
xy | -1.313 |
xz | 0.114 |
yz | 0.030 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.443 |
-0.508 |
-0.173 |
y |
-0.508 |
10.328 |
-0.245 |
z |
-0.173 |
-0.245 |
6.736 |
<r2> (average value of r
2) Å
2
<r2> |
138.531 |
(<r2>)1/2 |
11.770 |