Vibrational Frequencies calculated at mPW1PW91/6-311G**
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 |
3303 |
3160 |
0.24 |
|
|
|
2 |
A |
3281 |
3138 |
0.00 |
|
|
|
3 |
A |
3168 |
3031 |
5.75 |
|
|
|
4 |
A |
3131 |
2995 |
11.70 |
|
|
|
5 |
A |
3066 |
2934 |
14.10 |
|
|
|
6 |
A |
1643 |
1572 |
30.39 |
|
|
|
7 |
A |
1518 |
1452 |
3.43 |
|
|
|
8 |
A |
1499 |
1434 |
24.20 |
|
|
|
9 |
A |
1485 |
1421 |
9.55 |
|
|
|
10 |
A |
1459 |
1396 |
41.48 |
|
|
|
11 |
A |
1408 |
1347 |
1.23 |
|
|
|
12 |
A |
1307 |
1250 |
1.82 |
|
|
|
13 |
A |
1175 |
1124 |
20.01 |
|
|
|
14 |
A |
1095 |
1048 |
10.42 |
|
|
|
15 |
A |
1066 |
1019 |
2.77 |
|
|
|
16 |
A |
1045 |
1000 |
1.75 |
|
|
|
17 |
A |
986 |
944 |
5.96 |
|
|
|
18 |
A |
972 |
930 |
11.84 |
|
|
|
19 |
A |
928 |
888 |
16.59 |
|
|
|
20 |
A |
897 |
859 |
0.40 |
|
|
|
21 |
A |
799 |
765 |
48.17 |
|
|
|
22 |
A |
673 |
644 |
0.05 |
|
|
|
23 |
A |
672 |
643 |
4.93 |
|
|
|
24 |
A |
624 |
597 |
4.73 |
|
|
|
25 |
A |
339 |
324 |
6.95 |
|
|
|
26 |
A |
276 |
264 |
5.86 |
|
|
|
27 |
A |
130 |
125 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18972.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18151.4 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.287 |
|
|
|
2 |
H |
0.141 |
|
|
|
3 |
H |
0.149 |
|
|
|
4 |
H |
0.141 |
|
|
|
5 |
C |
0.191 |
|
|
|
6 |
O |
-0.195 |
|
|
|
7 |
N |
-0.175 |
|
|
|
8 |
C |
0.128 |
|
|
|
9 |
C |
-0.342 |
|
|
|
10 |
H |
0.114 |
|
|
|
11 |
H |
0.134 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.508 |
2.952 |
0.000 |
2.995 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.274 |
2.004 |
0.000 |
y |
2.004 |
-36.246 |
-0.000 |
z |
0.000 |
-0.000 |
-36.055 |
|
Traceless |
| x | y | z |
x |
6.877 |
2.004 |
0.000 |
y |
2.004 |
-3.581 |
-0.000 |
z |
0.000 |
-0.000 |
-3.295 |
|
Polar |
3z2-r2 | -6.590 |
x2-y2 | 6.972 |
xy | 2.004 |
xz | 0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.415 |
0.134 |
0.000 |
y |
0.134 |
7.448 |
0.000 |
z |
0.000 |
0.000 |
4.464 |
<r2> (average value of r
2) Å
2
<r2> |
135.616 |
(<r2>)1/2 |
11.645 |