Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVTZ
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' |
3891 |
3728 |
32.53 |
104.04 |
0.21 |
0.35 |
2 |
A' |
3135 |
3004 |
23.62 |
54.19 |
0.74 |
0.85 |
3 |
A' |
3058 |
2930 |
14.54 |
176.57 |
0.00 |
0.00 |
4 |
A' |
3003 |
2878 |
65.34 |
143.98 |
0.06 |
0.12 |
5 |
A' |
1526 |
1462 |
1.90 |
2.58 |
0.70 |
0.82 |
6 |
A' |
1499 |
1436 |
2.77 |
6.47 |
0.75 |
0.86 |
7 |
A' |
1454 |
1393 |
12.01 |
1.21 |
0.48 |
0.65 |
8 |
A' |
1399 |
1341 |
2.48 |
0.06 |
0.39 |
0.57 |
9 |
A' |
1273 |
1220 |
68.48 |
0.80 |
0.73 |
0.84 |
10 |
A' |
1122 |
1075 |
43.12 |
5.41 |
0.50 |
0.66 |
11 |
A' |
1047 |
1003 |
48.79 |
5.20 |
0.12 |
0.21 |
12 |
A' |
911 |
872 |
11.08 |
5.07 |
0.19 |
0.32 |
13 |
A' |
418 |
400 |
11.03 |
0.33 |
0.60 |
0.75 |
14 |
A" |
3137 |
3006 |
27.08 |
39.60 |
0.75 |
0.86 |
15 |
A" |
3032 |
2905 |
43.81 |
95.52 |
0.75 |
0.86 |
16 |
A" |
1481 |
1419 |
6.53 |
4.44 |
0.75 |
0.86 |
17 |
A" |
1304 |
1249 |
0.00 |
3.55 |
0.75 |
0.86 |
18 |
A" |
1181 |
1132 |
3.31 |
0.41 |
0.75 |
0.86 |
19 |
A" |
818 |
783 |
0.33 |
0.15 |
0.75 |
0.86 |
20 |
A" |
279 |
267 |
75.80 |
1.09 |
0.75 |
0.86 |
21 |
A" |
237 |
227 |
39.99 |
0.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17602.6 cm
-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 16865.0 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 mPW1PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.634 |
|
|
|
2 |
C |
-0.012 |
|
|
|
3 |
O |
-0.442 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
H |
0.206 |
|
|
|
6 |
H |
0.217 |
|
|
|
7 |
H |
0.217 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.116 |
1.550 |
0.000 |
1.554 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.839 |
-2.388 |
0.000 |
y |
-2.388 |
-20.078 |
0.000 |
z |
0.000 |
0.000 |
-20.175 |
|
Traceless |
| x | y | z |
x |
2.287 |
-2.388 |
0.000 |
y |
-2.388 |
-1.071 |
0.000 |
z |
0.000 |
0.000 |
-1.216 |
|
Polar |
3z2-r2 | -2.433 |
x2-y2 | 2.239 |
xy | -2.388 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.431 |
-0.137 |
0.000 |
y |
-0.137 |
4.881 |
0.000 |
z |
0.000 |
0.000 |
4.514 |
<r2> (average value of r
2) Å
2
<r2> |
54.017 |
(<r2>)1/2 |
7.350 |