Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3878 |
3691 |
35.11 |
|
|
|
2 |
A' |
3294 |
3135 |
7.72 |
|
|
|
3 |
A' |
3192 |
3038 |
3.41 |
|
|
|
4 |
A' |
3189 |
3035 |
13.44 |
|
|
|
5 |
A' |
3075 |
2926 |
16.87 |
|
|
|
6 |
A' |
1745 |
1661 |
175.66 |
|
|
|
7 |
A' |
1498 |
1426 |
10.18 |
|
|
|
8 |
A' |
1462 |
1391 |
2.03 |
|
|
|
9 |
A' |
1424 |
1355 |
54.33 |
|
|
|
10 |
A' |
1371 |
1305 |
23.04 |
|
|
|
11 |
A' |
1210 |
1152 |
148.13 |
|
|
|
12 |
A' |
1028 |
979 |
33.16 |
|
|
|
13 |
A' |
985 |
938 |
7.64 |
|
|
|
14 |
A' |
881 |
839 |
5.20 |
|
|
|
15 |
A' |
483 |
460 |
19.47 |
|
|
|
16 |
A' |
412 |
392 |
1.66 |
|
|
|
17 |
A" |
3143 |
2991 |
9.04 |
|
|
|
18 |
A" |
1480 |
1409 |
10.44 |
|
|
|
19 |
A" |
1071 |
1020 |
0.19 |
|
|
|
20 |
A" |
819 |
779 |
92.12 |
|
|
|
21 |
A" |
727 |
692 |
0.74 |
|
|
|
22 |
A" |
508 |
483 |
1.72 |
|
|
|
23 |
A" |
440 |
418 |
117.14 |
|
|
|
24 |
A" |
181 |
172 |
1.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18746.8 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 17843.2 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.508 |
|
|
|
2 |
C |
0.165 |
|
|
|
3 |
C |
-0.383 |
|
|
|
4 |
O |
-0.473 |
|
|
|
5 |
H |
0.174 |
|
|
|
6 |
H |
0.189 |
|
|
|
7 |
H |
0.189 |
|
|
|
8 |
H |
0.159 |
|
|
|
9 |
H |
0.135 |
|
|
|
10 |
H |
0.354 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.002 |
0.586 |
0.000 |
0.586 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.341 |
-3.565 |
0.000 |
y |
-3.565 |
-24.593 |
0.000 |
z |
0.000 |
0.000 |
-27.437 |
|
Traceless |
| x | y | z |
x |
3.674 |
-3.565 |
0.000 |
y |
-3.565 |
0.296 |
0.000 |
z |
0.000 |
0.000 |
-3.970 |
|
Polar |
3z2-r2 | -7.940 |
x2-y2 | 2.252 |
xy | -3.565 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.951 |
0.448 |
0.000 |
y |
0.448 |
7.753 |
0.000 |
z |
0.000 |
0.000 |
4.598 |
<r2> (average value of r
2) Å
2
<r2> |
80.457 |
(<r2>)1/2 |
8.970 |