Vibrational Frequencies calculated at LSDA/6-31+G**
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 |
3173 |
3126 |
1.66 |
|
|
|
2 |
A |
3147 |
3100 |
0.52 |
|
|
|
3 |
A |
3084 |
3038 |
4.24 |
|
|
|
4 |
A |
3028 |
2983 |
14.60 |
|
|
|
5 |
A |
2994 |
2949 |
16.85 |
|
|
|
6 |
A |
2926 |
2882 |
34.02 |
|
|
|
7 |
A |
1615 |
1591 |
19.75 |
|
|
|
8 |
A |
1416 |
1394 |
4.32 |
|
|
|
9 |
A |
1398 |
1377 |
7.94 |
|
|
|
10 |
A |
1297 |
1278 |
1.22 |
|
|
|
11 |
A |
1273 |
1254 |
2.78 |
|
|
|
12 |
A |
1225 |
1207 |
18.09 |
|
|
|
13 |
A |
1158 |
1141 |
4.28 |
|
|
|
14 |
A |
1102 |
1085 |
1.21 |
|
|
|
15 |
A |
1071 |
1055 |
2.79 |
|
|
|
16 |
A |
1011 |
995 |
5.59 |
|
|
|
17 |
A |
970 |
955 |
3.87 |
|
|
|
18 |
A |
930 |
916 |
3.91 |
|
|
|
19 |
A |
872 |
858 |
0.98 |
|
|
|
20 |
A |
843 |
830 |
2.20 |
|
|
|
21 |
A |
793 |
781 |
30.11 |
|
|
|
22 |
A |
681 |
671 |
4.69 |
|
|
|
23 |
A |
668 |
658 |
21.53 |
|
|
|
24 |
A |
633 |
624 |
47.94 |
|
|
|
25 |
A |
490 |
483 |
0.86 |
|
|
|
26 |
A |
408 |
402 |
3.15 |
|
|
|
27 |
A |
191 |
188 |
1.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19197.9 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 18909.9 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 LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.551 |
|
|
|
2 |
H |
0.232 |
|
|
|
3 |
H |
0.217 |
|
|
|
4 |
C |
-0.430 |
|
|
|
5 |
H |
0.193 |
|
|
|
6 |
H |
0.204 |
|
|
|
7 |
C |
-0.248 |
|
|
|
8 |
H |
0.191 |
|
|
|
9 |
C |
-0.055 |
|
|
|
10 |
H |
0.165 |
|
|
|
11 |
S |
0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.534 |
-0.488 |
0.167 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.741 |
0.726 |
0.176 |
y |
0.726 |
-33.843 |
-0.058 |
z |
0.176 |
-0.058 |
-40.571 |
|
Traceless |
| x | y | z |
x |
-1.535 |
0.726 |
0.176 |
y |
0.726 |
5.813 |
-0.058 |
z |
0.176 |
-0.058 |
-4.279 |
|
Polar |
3z2-r2 | -8.557 |
x2-y2 | -4.899 |
xy | 0.726 |
xz | 0.176 |
yz | -0.058 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.765 |
-0.041 |
-0.086 |
y |
-0.041 |
9.800 |
0.166 |
z |
-0.086 |
0.166 |
7.534 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |