Vibrational Frequencies calculated at HF/3-21G*
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 |
3860 |
3484 |
5.83 |
|
|
|
2 |
A |
3284 |
2964 |
41.45 |
|
|
|
3 |
A |
3279 |
2960 |
45.53 |
|
|
|
4 |
A |
3271 |
2952 |
1.41 |
|
|
|
5 |
A |
3250 |
2933 |
32.98 |
|
|
|
6 |
A |
3211 |
2898 |
9.93 |
|
|
|
7 |
A |
3194 |
2883 |
28.73 |
|
|
|
8 |
A |
3184 |
2874 |
45.81 |
|
|
|
9 |
A |
1682 |
1518 |
9.76 |
|
|
|
10 |
A |
1666 |
1504 |
4.60 |
|
|
|
11 |
A |
1660 |
1498 |
0.47 |
|
|
|
12 |
A |
1652 |
1492 |
1.18 |
|
|
|
13 |
A |
1580 |
1426 |
9.74 |
|
|
|
14 |
A |
1563 |
1411 |
12.20 |
|
|
|
15 |
A |
1548 |
1397 |
15.88 |
|
|
|
16 |
A |
1512 |
1364 |
15.15 |
|
|
|
17 |
A |
1387 |
1252 |
60.57 |
|
|
|
18 |
A |
1305 |
1178 |
47.81 |
|
|
|
19 |
A |
1265 |
1142 |
12.16 |
|
|
|
20 |
A |
1168 |
1054 |
31.76 |
|
|
|
21 |
A |
1051 |
949 |
0.86 |
|
|
|
22 |
A |
1039 |
937 |
46.62 |
|
|
|
23 |
A |
1020 |
921 |
2.14 |
|
|
|
24 |
A |
858 |
775 |
1.74 |
|
|
|
25 |
A |
497 |
448 |
10.72 |
|
|
|
26 |
A |
420 |
380 |
10.80 |
|
|
|
27 |
A |
388 |
350 |
1.19 |
|
|
|
28 |
A |
325 |
293 |
167.89 |
|
|
|
29 |
A |
279 |
252 |
0.74 |
|
|
|
30 |
A |
235 |
212 |
4.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25315.4 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 22849.7 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.048 |
0.653 |
|
|
2 |
C |
-0.601 |
-0.429 |
|
|
3 |
C |
-0.569 |
-0.409 |
|
|
4 |
O |
-0.678 |
-0.779 |
|
|
5 |
H |
0.194 |
-0.072 |
|
|
6 |
H |
0.191 |
0.087 |
|
|
7 |
H |
0.219 |
0.116 |
|
|
8 |
H |
0.200 |
0.091 |
|
|
9 |
H |
0.221 |
0.112 |
|
|
10 |
H |
0.189 |
0.078 |
|
|
11 |
H |
0.216 |
0.122 |
|
|
12 |
H |
0.369 |
0.431 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.348 |
-0.795 |
1.064 |
1.892 |
CHELPG |
-1.339 |
-0.804 |
1.043 |
1.878 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.499 |
-3.018 |
-0.206 |
y |
-3.018 |
-26.910 |
1.412 |
z |
-0.206 |
1.412 |
-26.683 |
|
Traceless |
| x | y | z |
x |
1.297 |
-3.018 |
-0.206 |
y |
-3.018 |
-0.819 |
1.412 |
z |
-0.206 |
1.412 |
-0.478 |
|
Polar |
3z2-r2 | -0.957 |
x2-y2 | 1.411 |
xy | -3.018 |
xz | -0.206 |
yz | 1.412 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.898 |
0.232 |
0.000 |
y |
0.232 |
4.833 |
0.000 |
z |
0.000 |
0.000 |
4.796 |
<r2> (average value of r
2) Å
2
<r2> |
89.296 |
(<r2>)1/2 |
9.450 |