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' |
3271 |
3113 |
1.17 |
|
|
|
2 |
A' |
3219 |
3063 |
0.92 |
|
|
|
3 |
A' |
3062 |
2914 |
140.32 |
|
|
|
4 |
A' |
3037 |
2890 |
252.23 |
|
|
|
5 |
A' |
1731 |
1647 |
230.92 |
|
|
|
6 |
A' |
1656 |
1576 |
329.63 |
|
|
|
7 |
A' |
1500 |
1428 |
47.58 |
|
|
|
8 |
A' |
1417 |
1349 |
32.43 |
|
|
|
9 |
A' |
1402 |
1335 |
80.55 |
|
|
|
10 |
A' |
1306 |
1243 |
154.31 |
|
|
|
11 |
A' |
1128 |
1074 |
6.52 |
|
|
|
12 |
A' |
1031 |
981 |
37.60 |
|
|
|
13 |
A' |
896 |
852 |
8.76 |
|
|
|
14 |
A' |
527 |
501 |
18.32 |
|
|
|
15 |
A' |
272 |
259 |
9.99 |
|
|
|
16 |
A" |
1062 |
1011 |
47.21 |
|
|
|
17 |
A" |
1039 |
989 |
16.82 |
|
|
|
18 |
A" |
963 |
917 |
47.14 |
|
|
|
19 |
A" |
789 |
751 |
44.82 |
|
|
|
20 |
A" |
399 |
379 |
6.86 |
|
|
|
21 |
A" |
298 |
284 |
4.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15001.4 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 14278.3 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 |
-0.017 |
|
|
|
2 |
C |
0.036 |
|
|
|
3 |
C |
-0.022 |
|
|
|
4 |
O |
-0.488 |
|
|
|
5 |
O |
-0.438 |
|
|
|
6 |
H |
0.428 |
|
|
|
7 |
H |
0.176 |
|
|
|
8 |
H |
0.148 |
|
|
|
9 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.630 |
2.821 |
0.000 |
2.890 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.871 |
0.617 |
0.000 |
y |
0.617 |
-28.840 |
0.000 |
z |
0.000 |
0.000 |
-30.511 |
|
Traceless |
| x | y | z |
x |
0.804 |
0.617 |
0.000 |
y |
0.617 |
0.851 |
0.000 |
z |
0.000 |
0.000 |
-1.655 |
|
Polar |
3z2-r2 | -3.310 |
x2-y2 | -0.031 |
xy | 0.617 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.551 |
0.237 |
0.000 |
y |
0.237 |
6.900 |
0.000 |
z |
0.000 |
0.000 |
3.906 |
<r2> (average value of r
2) Å
2
<r2> |
100.495 |
(<r2>)1/2 |
10.025 |