Vibrational Frequencies calculated at HF/6-311G**
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' |
4119 |
3742 |
109.06 |
|
|
|
2 |
A' |
3303 |
3001 |
11.64 |
|
|
|
3 |
A' |
3193 |
2901 |
3.78 |
|
|
|
4 |
A' |
2021 |
1837 |
450.74 |
|
|
|
5 |
A' |
1587 |
1442 |
14.18 |
|
|
|
6 |
A' |
1548 |
1407 |
88.41 |
|
|
|
7 |
A' |
1461 |
1327 |
36.01 |
|
|
|
8 |
A' |
1345 |
1222 |
256.01 |
|
|
|
9 |
A' |
1100 |
1000 |
58.53 |
|
|
|
10 |
A' |
933 |
848 |
2.06 |
|
|
|
11 |
A' |
642 |
583 |
56.21 |
|
|
|
12 |
A' |
454 |
412 |
3.91 |
|
|
|
13 |
A" |
3257 |
2959 |
11.85 |
|
|
|
14 |
A" |
1594 |
1448 |
8.32 |
|
|
|
15 |
A" |
1171 |
1064 |
13.01 |
|
|
|
16 |
A" |
715 |
649 |
119.97 |
|
|
|
17 |
A" |
583 |
530 |
41.26 |
|
|
|
18 |
A" |
101 |
92 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14564.2 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 13231.6 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.251 |
|
|
|
2 |
C |
0.456 |
|
|
|
3 |
O |
-0.447 |
|
|
|
4 |
H |
0.130 |
|
|
|
5 |
H |
0.124 |
|
|
|
6 |
H |
0.124 |
|
|
|
7 |
O |
-0.408 |
|
|
|
8 |
H |
0.271 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.433 |
-1.765 |
0.000 |
1.817 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.273 |
-4.170 |
0.000 |
y |
-4.170 |
-27.299 |
0.000 |
z |
0.000 |
0.000 |
-22.786 |
|
Traceless |
| x | y | z |
x |
4.769 |
-4.170 |
0.000 |
y |
-4.170 |
-5.770 |
0.000 |
z |
0.000 |
0.000 |
1.000 |
|
Polar |
3z2-r2 | 2.000 |
x2-y2 | 7.026 |
xy | -4.170 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.058 |
-0.064 |
0.000 |
y |
-0.064 |
4.404 |
0.000 |
z |
0.000 |
0.000 |
2.870 |
<r2> (average value of r
2) Å
2
<r2> |
69.685 |
(<r2>)1/2 |
8.348 |