Vibrational Frequencies calculated at BLYP/6-31G**
| 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 |
3175 |
3151 |
25.62 |
|
|
|
| 2 |
A |
3067 |
3044 |
23.68 |
|
|
|
| 3 |
A |
3022 |
2999 |
26.80 |
|
|
|
| 4 |
A |
2984 |
2961 |
58.56 |
|
|
|
| 5 |
A |
2928 |
2906 |
58.73 |
|
|
|
| 6 |
A |
1475 |
1464 |
10.94 |
|
|
|
| 7 |
A |
1466 |
1455 |
2.02 |
|
|
|
| 8 |
A |
1457 |
1446 |
4.01 |
|
|
|
| 9 |
A |
1427 |
1416 |
6.58 |
|
|
|
| 10 |
A |
1237 |
1227 |
76.81 |
|
|
|
| 11 |
A |
1214 |
1204 |
54.64 |
|
|
|
| 12 |
A |
1135 |
1127 |
0.97 |
|
|
|
| 13 |
A |
1109 |
1100 |
6.27 |
|
|
|
| 14 |
A |
918 |
911 |
30.39 |
|
|
|
| 15 |
A |
638 |
633 |
37.16 |
|
|
|
| 16 |
A |
419 |
416 |
3.61 |
|
|
|
| 17 |
A |
300 |
298 |
7.26 |
|
|
|
| 18 |
A |
172 |
170 |
1.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14071.7 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 13963.3 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 BLYP/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.367 |
|
|
|
| 2 |
C |
-0.058 |
|
|
|
| 3 |
C |
-0.040 |
|
|
|
| 4 |
H |
0.110 |
|
|
|
| 5 |
H |
0.104 |
|
|
|
| 6 |
H |
0.095 |
|
|
|
| 7 |
H |
0.086 |
|
|
|
| 8 |
H |
0.070 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.912 |
0.914 |
-0.311 |
1.328 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.785 |
-0.198 |
-0.529 |
| y |
-0.198 |
-19.534 |
-0.320 |
| z |
-0.529 |
-0.320 |
-20.116 |
|
| Traceless |
| | x | y | z |
| x |
3.040 |
-0.198 |
-0.529 |
| y |
-0.198 |
-1.084 |
-0.320 |
| z |
-0.529 |
-0.320 |
-1.956 |
|
| Polar |
| 3z2-r2 | -3.912 |
| x2-y2 | 2.749 |
| xy | -0.198 |
| xz | -0.529 |
| yz | -0.320 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.224 |
0.094 |
0.006 |
| y |
0.094 |
3.661 |
-0.116 |
| z |
0.006 |
-0.116 |
2.869 |
<r2> (average value of r
2) Å
2
| <r2> |
49.445 |
| (<r2>)1/2 |
7.032 |