Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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' |
3672 |
3652 |
6.91 |
114.24 |
0.30 |
0.46 |
2 |
A' |
3039 |
3023 |
28.98 |
59.52 |
0.75 |
0.85 |
3 |
A' |
2969 |
2953 |
16.43 |
109.45 |
0.01 |
0.01 |
4 |
A' |
2877 |
2861 |
72.68 |
110.84 |
0.11 |
0.19 |
5 |
A' |
1491 |
1483 |
1.94 |
2.63 |
0.58 |
0.73 |
6 |
A' |
1464 |
1456 |
2.26 |
24.42 |
0.74 |
0.85 |
7 |
A' |
1417 |
1409 |
13.80 |
3.69 |
0.72 |
0.83 |
8 |
A' |
1364 |
1356 |
0.40 |
1.59 |
0.63 |
0.78 |
9 |
A' |
1245 |
1238 |
64.39 |
6.70 |
0.74 |
0.85 |
10 |
A' |
1071 |
1065 |
17.64 |
4.96 |
0.43 |
0.61 |
11 |
A' |
990 |
984 |
57.34 |
3.36 |
0.16 |
0.27 |
12 |
A' |
868 |
863 |
13.86 |
5.28 |
0.35 |
0.52 |
13 |
A' |
401 |
399 |
9.16 |
0.28 |
0.73 |
0.84 |
14 |
A" |
3040 |
3023 |
32.65 |
47.63 |
0.75 |
0.86 |
15 |
A" |
2895 |
2879 |
71.74 |
89.80 |
0.75 |
0.86 |
16 |
A" |
1447 |
1439 |
3.29 |
14.95 |
0.75 |
0.86 |
17 |
A" |
1255 |
1248 |
0.08 |
11.90 |
0.75 |
0.86 |
18 |
A" |
1147 |
1141 |
3.58 |
3.13 |
0.75 |
0.86 |
19 |
A" |
798 |
794 |
0.04 |
0.11 |
0.75 |
0.86 |
20 |
A" |
276 |
274 |
68.62 |
3.48 |
0.75 |
0.86 |
21 |
A" |
228 |
226 |
34.63 |
1.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16976.4 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 16883.0 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.310 |
|
|
|
2 |
C |
-0.043 |
|
|
|
3 |
O |
-0.368 |
|
|
|
4 |
H |
0.265 |
|
|
|
5 |
H |
0.096 |
|
|
|
6 |
H |
0.110 |
|
|
|
7 |
H |
0.110 |
|
|
|
8 |
H |
0.070 |
|
|
|
9 |
H |
0.070 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.026 |
1.351 |
0.000 |
1.351 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.587 |
-2.183 |
0.000 |
y |
-2.183 |
-19.751 |
0.000 |
z |
0.000 |
0.000 |
-19.933 |
|
Traceless |
| x | y | z |
x |
2.255 |
-2.183 |
0.000 |
y |
-2.183 |
-0.991 |
0.000 |
z |
0.000 |
0.000 |
-1.264 |
|
Polar |
3z2-r2 | -2.528 |
x2-y2 | 2.164 |
xy | -2.183 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.800 |
-0.181 |
0.000 |
y |
-0.181 |
4.171 |
0.000 |
z |
0.000 |
0.000 |
3.830 |
<r2> (average value of r
2) Å
2
<r2> |
54.857 |
(<r2>)1/2 |
7.407 |