Vibrational Frequencies calculated at LSDA/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 |
3209 |
3149 |
2.11 |
|
|
|
2 |
A |
3173 |
3113 |
2.22 |
|
|
|
3 |
A |
3063 |
3006 |
20.87 |
|
|
|
4 |
A |
3031 |
2974 |
15.91 |
|
|
|
5 |
A |
2962 |
2907 |
50.43 |
|
|
|
6 |
A |
2953 |
2898 |
29.90 |
|
|
|
7 |
A |
1675 |
1644 |
53.98 |
|
|
|
8 |
A |
1455 |
1428 |
1.99 |
|
|
|
9 |
A |
1432 |
1405 |
1.25 |
|
|
|
10 |
A |
1370 |
1345 |
6.14 |
|
|
|
11 |
A |
1292 |
1267 |
2.97 |
|
|
|
12 |
A |
1254 |
1231 |
5.20 |
|
|
|
13 |
A |
1206 |
1183 |
25.65 |
|
|
|
14 |
A |
1188 |
1166 |
50.32 |
|
|
|
15 |
A |
1146 |
1125 |
33.72 |
|
|
|
16 |
A |
1084 |
1063 |
4.81 |
|
|
|
17 |
A |
1032 |
1013 |
3.08 |
|
|
|
18 |
A |
1014 |
995 |
10.98 |
|
|
|
19 |
A |
959 |
941 |
11.88 |
|
|
|
20 |
A |
941 |
923 |
33.12 |
|
|
|
21 |
A |
873 |
857 |
3.89 |
|
|
|
22 |
A |
841 |
825 |
0.70 |
|
|
|
23 |
A |
826 |
811 |
6.92 |
|
|
|
24 |
A |
687 |
675 |
32.05 |
|
|
|
25 |
A |
658 |
645 |
1.52 |
|
|
|
26 |
A |
453 |
444 |
22.99 |
|
|
|
27 |
A |
149 |
146 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19961.5 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 19588.2 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.117 |
|
|
|
2 |
C |
-0.173 |
|
|
|
3 |
H |
0.133 |
|
|
|
4 |
C |
0.119 |
|
|
|
5 |
O |
-0.398 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.146 |
|
|
|
8 |
C |
-0.317 |
|
|
|
9 |
H |
0.148 |
|
|
|
10 |
H |
0.144 |
|
|
|
11 |
C |
-0.065 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.781 |
0.731 |
0.130 |
1.078 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.601 |
1.362 |
0.082 |
y |
1.362 |
-30.603 |
-0.168 |
z |
0.082 |
-0.168 |
-30.762 |
|
Traceless |
| x | y | z |
x |
4.082 |
1.362 |
0.082 |
y |
1.362 |
-1.922 |
-0.168 |
z |
0.082 |
-0.168 |
-2.160 |
|
Polar |
3z2-r2 | -4.320 |
x2-y2 | 4.002 |
xy | 1.362 |
xz | 0.082 |
yz | -0.168 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.195 |
-0.139 |
0.065 |
y |
-0.139 |
7.083 |
-0.008 |
z |
0.065 |
-0.008 |
4.482 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |