Vibrational Frequencies calculated at mPW1PW91/3-21G
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 |
3108 |
2967 |
0.27 |
|
|
|
2 |
A |
3068 |
2928 |
1.74 |
|
|
|
3 |
A |
3029 |
2891 |
39.80 |
|
|
|
4 |
A |
2974 |
2839 |
114.79 |
|
|
|
5 |
A |
1770 |
1690 |
82.58 |
|
|
|
6 |
A |
1761 |
1682 |
99.80 |
|
|
|
7 |
A |
1461 |
1395 |
18.21 |
|
|
|
8 |
A |
1450 |
1384 |
30.32 |
|
|
|
9 |
A |
1437 |
1372 |
1.64 |
|
|
|
10 |
A |
1326 |
1266 |
42.13 |
|
|
|
11 |
A |
1272 |
1214 |
0.29 |
|
|
|
12 |
A |
1128 |
1077 |
0.29 |
|
|
|
13 |
A |
1060 |
1012 |
85.69 |
|
|
|
14 |
A |
933 |
890 |
11.43 |
|
|
|
15 |
A |
923 |
881 |
0.58 |
|
|
|
16 |
A |
702 |
670 |
13.13 |
|
|
|
17 |
A |
628 |
600 |
15.14 |
|
|
|
18 |
A |
467 |
446 |
10.06 |
|
|
|
19 |
A |
241 |
230 |
13.84 |
|
|
|
20 |
A |
119 |
114 |
9.32 |
|
|
|
21 |
A |
31 |
29 |
6.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14443.5 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13787.7 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.686 |
|
|
|
2 |
C |
0.264 |
|
|
|
3 |
C |
0.252 |
|
|
|
4 |
O |
-0.429 |
|
|
|
5 |
O |
-0.415 |
|
|
|
6 |
H |
0.295 |
|
|
|
7 |
H |
0.291 |
|
|
|
8 |
H |
0.226 |
|
|
|
9 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.492 |
2.511 |
0.098 |
2.922 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.083 |
3.165 |
-0.205 |
y |
3.165 |
-27.644 |
0.000 |
z |
-0.205 |
0.000 |
-27.176 |
|
Traceless |
| x | y | z |
x |
-10.673 |
3.165 |
-0.205 |
y |
3.165 |
4.986 |
0.000 |
z |
-0.205 |
0.000 |
5.687 |
|
Polar |
3z2-r2 | 11.375 |
x2-y2 | -10.440 |
xy | 3.165 |
xz | -0.205 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.739 |
-0.059 |
0.016 |
y |
-0.059 |
5.072 |
-0.046 |
z |
0.016 |
-0.046 |
2.769 |
<r2> (average value of r
2) Å
2
<r2> |
126.328 |
(<r2>)1/2 |
11.240 |