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' |
3241 |
2945 |
36.77 |
68.63 |
0.75 |
0.86 |
2 |
A' |
3179 |
2888 |
20.08 |
158.42 |
0.01 |
0.02 |
3 |
A' |
3155 |
2866 |
49.24 |
104.81 |
0.08 |
0.15 |
4 |
A' |
3079 |
2797 |
120.05 |
129.04 |
0.43 |
0.60 |
5 |
A' |
2007 |
1824 |
217.61 |
8.52 |
0.63 |
0.77 |
6 |
A' |
1617 |
1469 |
7.83 |
6.22 |
0.75 |
0.86 |
7 |
A' |
1579 |
1434 |
8.08 |
8.57 |
0.72 |
0.84 |
8 |
A' |
1547 |
1405 |
13.70 |
7.12 |
0.59 |
0.74 |
9 |
A' |
1529 |
1389 |
10.40 |
4.73 |
0.57 |
0.72 |
10 |
A' |
1496 |
1359 |
5.14 |
1.23 |
0.18 |
0.30 |
11 |
A' |
1196 |
1087 |
18.39 |
2.90 |
0.42 |
0.60 |
12 |
A' |
1070 |
972 |
1.62 |
4.40 |
0.67 |
0.80 |
13 |
A' |
905 |
822 |
16.59 |
12.29 |
0.17 |
0.30 |
14 |
A' |
721 |
655 |
13.83 |
1.71 |
0.75 |
0.86 |
15 |
A' |
276 |
251 |
10.41 |
0.55 |
0.44 |
0.61 |
16 |
A" |
3252 |
2954 |
39.95 |
39.62 |
0.75 |
0.86 |
17 |
A" |
3176 |
2886 |
19.57 |
97.44 |
0.75 |
0.86 |
18 |
A" |
1610 |
1462 |
6.15 |
10.87 |
0.75 |
0.86 |
19 |
A" |
1392 |
1264 |
0.31 |
4.44 |
0.75 |
0.86 |
20 |
A" |
1260 |
1145 |
0.01 |
0.98 |
0.75 |
0.86 |
21 |
A" |
984 |
894 |
2.40 |
3.80 |
0.75 |
0.86 |
22 |
A" |
733 |
666 |
1.63 |
2.55 |
0.75 |
0.86 |
23 |
A" |
253 |
230 |
0.84 |
0.63 |
0.75 |
0.86 |
24 |
A" |
145 |
132 |
4.47 |
1.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 19699.5 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 17897.0 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 |
-0.221 |
|
|
|
2 |
C |
-0.275 |
|
|
|
3 |
C |
0.286 |
|
|
|
4 |
O |
-0.379 |
|
|
|
5 |
H |
0.092 |
|
|
|
6 |
H |
0.103 |
|
|
|
7 |
H |
0.103 |
|
|
|
8 |
H |
0.112 |
|
|
|
9 |
H |
0.112 |
|
|
|
10 |
H |
0.068 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.202 |
2.871 |
0.000 |
2.878 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.931 |
-1.835 |
0.000 |
y |
-1.835 |
-29.085 |
0.000 |
z |
0.000 |
0.000 |
-24.276 |
|
Traceless |
| x | y | z |
x |
2.750 |
-1.835 |
0.000 |
y |
-1.835 |
-4.981 |
0.000 |
z |
0.000 |
0.000 |
2.232 |
|
Polar |
3z2-r2 | 4.463 |
x2-y2 | 5.154 |
xy | -1.835 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.434 |
-0.097 |
0.000 |
y |
-0.097 |
5.606 |
0.000 |
z |
0.000 |
0.000 |
4.113 |
<r2> (average value of r
2) Å
2
<r2> |
84.285 |
(<r2>)1/2 |
9.181 |