Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3302 |
3135 |
1.05 |
|
|
|
2 |
A |
3261 |
3096 |
6.85 |
|
|
|
3 |
A |
3244 |
3079 |
8.21 |
|
|
|
4 |
A |
3169 |
3008 |
11.35 |
|
|
|
5 |
A |
3076 |
2920 |
29.61 |
|
|
|
6 |
A |
1633 |
1550 |
2.75 |
|
|
|
7 |
A |
1538 |
1460 |
5.78 |
|
|
|
8 |
A |
1520 |
1443 |
10.21 |
|
|
|
9 |
A |
1441 |
1368 |
0.27 |
|
|
|
10 |
A |
1411 |
1339 |
0.55 |
|
|
|
11 |
A |
1275 |
1211 |
10.74 |
|
|
|
12 |
A |
1207 |
1146 |
12.19 |
|
|
|
13 |
A |
1118 |
1061 |
2.16 |
|
|
|
14 |
A |
1080 |
1026 |
3.34 |
|
|
|
15 |
A |
1006 |
955 |
1.27 |
|
|
|
16 |
A |
874 |
829 |
13.10 |
|
|
|
17 |
A |
759 |
721 |
0.11 |
|
|
|
18 |
A |
685 |
651 |
2.13 |
|
|
|
19 |
A |
554 |
526 |
0.76 |
|
|
|
20 |
A |
301 |
285 |
0.77 |
|
|
|
21 |
A |
3139 |
2980 |
13.63 |
|
|
|
22 |
A |
1508 |
1432 |
8.64 |
|
|
|
23 |
A |
1069 |
1014 |
1.15 |
|
|
|
24 |
A |
914 |
868 |
0.41 |
|
|
|
25 |
A |
837 |
794 |
9.92 |
|
|
|
26 |
A |
711 |
675 |
63.77 |
|
|
|
27 |
A |
576 |
547 |
0.28 |
|
|
|
28 |
A |
477 |
453 |
4.85 |
|
|
|
29 |
A |
234 |
222 |
2.75 |
|
|
|
30 |
A |
98 |
93 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21008.2 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 19943.1 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.165 |
|
|
|
2 |
C |
-0.122 |
|
|
|
3 |
H |
0.159 |
|
|
|
4 |
C |
-0.137 |
|
|
|
5 |
C |
-0.166 |
|
|
|
6 |
H |
0.196 |
|
|
|
7 |
C |
-0.394 |
|
|
|
8 |
S |
0.278 |
|
|
|
9 |
H |
0.184 |
|
|
|
10 |
H |
0.188 |
|
|
|
11 |
H |
0.188 |
|
|
|
12 |
C |
-0.537 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.475 |
0.509 |
0.000 |
0.696 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.560 |
0.720 |
0.000 |
y |
0.720 |
-36.613 |
0.000 |
z |
0.000 |
0.000 |
-45.520 |
|
Traceless |
| x | y | z |
x |
0.506 |
0.720 |
0.000 |
y |
0.720 |
6.427 |
0.000 |
z |
0.000 |
0.000 |
-6.933 |
|
Polar |
3z2-r2 | -13.867 |
x2-y2 | -3.947 |
xy | 0.720 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.007 |
0.419 |
0.000 |
y |
0.419 |
11.503 |
0.000 |
z |
0.000 |
0.000 |
4.945 |
<r2> (average value of r
2) Å
2
<r2> |
175.884 |
(<r2>)1/2 |
13.262 |