Vibrational Frequencies calculated at B3PW91/6-311+G(3df,2p)
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' |
3150 |
3016 |
7.75 |
43.21 |
0.69 |
0.82 |
2 |
A' |
3029 |
2900 |
1.75 |
174.62 |
0.01 |
0.01 |
3 |
A' |
2871 |
2749 |
117.53 |
153.61 |
0.30 |
0.47 |
4 |
A' |
1831 |
1753 |
195.79 |
12.31 |
0.49 |
0.66 |
5 |
A' |
1453 |
1391 |
23.26 |
9.61 |
0.55 |
0.71 |
6 |
A' |
1420 |
1359 |
10.63 |
3.12 |
0.37 |
0.54 |
7 |
A' |
1369 |
1311 |
28.17 |
2.32 |
0.73 |
0.85 |
8 |
A' |
1128 |
1080 |
26.10 |
2.59 |
0.19 |
0.31 |
9 |
A' |
890 |
852 |
8.62 |
5.24 |
0.34 |
0.51 |
10 |
A' |
507 |
485 |
13.32 |
1.30 |
0.31 |
0.48 |
11 |
A" |
3090 |
2958 |
4.96 |
58.68 |
0.75 |
0.86 |
12 |
A" |
1462 |
1399 |
10.85 |
3.75 |
0.75 |
0.86 |
13 |
A" |
1131 |
1082 |
0.22 |
1.47 |
0.75 |
0.86 |
14 |
A" |
768 |
736 |
1.62 |
2.84 |
0.75 |
0.86 |
15 |
A" |
157 |
150 |
1.12 |
0.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12127.8 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 11610.0 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 B3PW91/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.415 |
|
|
|
2 |
C |
-0.370 |
|
|
|
3 |
O |
-0.597 |
|
|
|
4 |
H |
0.105 |
|
|
|
5 |
H |
0.145 |
|
|
|
6 |
H |
0.151 |
|
|
|
7 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.855 |
-0.352 |
0.000 |
2.877 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.119 |
-0.757 |
0.000 |
y |
-0.757 |
-17.814 |
0.000 |
z |
0.000 |
0.000 |
-17.858 |
|
Traceless |
| x | y | z |
x |
-3.283 |
-0.757 |
0.000 |
y |
-0.757 |
1.674 |
0.000 |
z |
0.000 |
0.000 |
1.609 |
|
Polar |
3z2-r2 | 3.218 |
x2-y2 | -3.304 |
xy | -0.757 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.290 |
0.233 |
0.000 |
y |
0.233 |
4.515 |
0.000 |
z |
0.000 |
0.000 |
3.443 |
<r2> (average value of r
2) Å
2
<r2> |
46.655 |
(<r2>)1/2 |
6.830 |