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 |
3688 |
3619 |
13.71 |
|
|
|
2 |
A |
3181 |
3122 |
9.64 |
|
|
|
3 |
A |
3100 |
3042 |
3.96 |
|
|
|
4 |
A |
3088 |
3030 |
8.60 |
|
|
|
5 |
A |
2911 |
2856 |
57.56 |
|
|
|
6 |
A |
2876 |
2822 |
57.69 |
|
|
|
7 |
A |
1720 |
1688 |
1.46 |
|
|
|
8 |
A |
1467 |
1439 |
4.61 |
|
|
|
9 |
A |
1434 |
1407 |
13.51 |
|
|
|
10 |
A |
1378 |
1352 |
5.10 |
|
|
|
11 |
A |
1264 |
1240 |
2.64 |
|
|
|
12 |
A |
1240 |
1217 |
36.19 |
|
|
|
13 |
A |
1198 |
1175 |
36.07 |
|
|
|
14 |
A |
1136 |
1115 |
11.77 |
|
|
|
15 |
A |
1112 |
1091 |
107.86 |
|
|
|
16 |
A |
995 |
976 |
15.34 |
|
|
|
17 |
A |
945 |
927 |
6.43 |
|
|
|
18 |
A |
907 |
890 |
2.15 |
|
|
|
19 |
A |
902 |
885 |
42.96 |
|
|
|
20 |
A |
639 |
627 |
5.25 |
|
|
|
21 |
A |
445 |
437 |
4.91 |
|
|
|
22 |
A |
312 |
306 |
8.02 |
|
|
|
23 |
A |
272 |
267 |
133.87 |
|
|
|
24 |
A |
122 |
119 |
1.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18164.9 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 17825.2 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 |
C |
-0.187 |
|
|
|
2 |
C |
-0.043 |
|
|
|
3 |
C |
-0.388 |
|
|
|
4 |
O |
-0.578 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
H |
0.156 |
|
|
|
7 |
H |
0.164 |
|
|
|
8 |
H |
0.166 |
|
|
|
9 |
H |
0.158 |
|
|
|
10 |
H |
0.405 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.561 |
1.238 |
0.902 |
1.631 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.981 |
2.718 |
1.614 |
y |
2.718 |
-24.306 |
-1.152 |
z |
1.614 |
-1.152 |
-26.472 |
|
Traceless |
| x | y | z |
x |
5.408 |
2.718 |
1.614 |
y |
2.718 |
-1.079 |
-1.152 |
z |
1.614 |
-1.152 |
-4.329 |
|
Polar |
3z2-r2 | -8.658 |
x2-y2 | 4.324 |
xy | 2.718 |
xz | 1.614 |
yz | -1.152 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.518 |
-0.049 |
0.821 |
y |
-0.049 |
4.946 |
-0.484 |
z |
0.821 |
-0.484 |
3.612 |
<r2> (average value of r
2) Å
2
<r2> |
92.087 |
(<r2>)1/2 |
9.596 |