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 |
A1 |
3218 |
3193 |
0.01 |
206.17 |
0.12 |
0.22 |
2 |
A1 |
3187 |
3162 |
2.89 |
39.47 |
0.24 |
0.39 |
3 |
A1 |
1469 |
1458 |
14.74 |
28.83 |
0.25 |
0.40 |
4 |
A1 |
1381 |
1370 |
4.08 |
14.20 |
0.45 |
0.62 |
5 |
A1 |
1135 |
1126 |
0.05 |
25.61 |
0.30 |
0.46 |
6 |
A1 |
1059 |
1050 |
4.45 |
10.00 |
0.20 |
0.34 |
7 |
A1 |
986 |
978 |
36.71 |
2.20 |
0.17 |
0.30 |
8 |
A1 |
856 |
850 |
15.13 |
0.30 |
0.73 |
0.85 |
9 |
A2 |
835 |
828 |
0.00 |
1.40 |
0.75 |
0.86 |
10 |
A2 |
680 |
675 |
0.00 |
2.70 |
0.75 |
0.86 |
11 |
A2 |
594 |
589 |
0.00 |
0.06 |
0.75 |
0.86 |
12 |
B1 |
790 |
784 |
2.38 |
0.94 |
0.75 |
0.86 |
13 |
B1 |
725 |
719 |
72.00 |
0.72 |
0.75 |
0.86 |
14 |
B1 |
602 |
597 |
11.75 |
2.28 |
0.75 |
0.86 |
15 |
B2 |
3212 |
3187 |
3.18 |
20.34 |
0.75 |
0.86 |
16 |
B2 |
3176 |
3152 |
3.39 |
105.10 |
0.75 |
0.86 |
17 |
B2 |
1551 |
1539 |
0.23 |
0.07 |
0.75 |
0.86 |
18 |
B2 |
1255 |
1246 |
0.03 |
1.03 |
0.75 |
0.86 |
19 |
B2 |
1161 |
1152 |
16.16 |
2.03 |
0.75 |
0.86 |
20 |
B2 |
1028 |
1020 |
0.46 |
4.40 |
0.75 |
0.86 |
21 |
B2 |
862 |
856 |
0.31 |
3.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14879.3 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 14764.8 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 |
-0.373 |
|
|
|
2 |
C |
0.129 |
|
|
|
3 |
C |
0.129 |
|
|
|
4 |
C |
-0.095 |
|
|
|
5 |
C |
-0.095 |
|
|
|
6 |
H |
0.086 |
|
|
|
7 |
H |
0.086 |
|
|
|
8 |
H |
0.067 |
|
|
|
9 |
H |
0.067 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.592 |
0.592 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.958 |
0.000 |
0.000 |
y |
0.000 |
-24.006 |
0.000 |
z |
0.000 |
0.000 |
-27.776 |
|
Traceless |
| x | y | z |
x |
-5.067 |
0.000 |
0.000 |
y |
0.000 |
5.360 |
0.000 |
z |
0.000 |
0.000 |
-0.294 |
|
Polar |
3z2-r2 | -0.587 |
x2-y2 | -6.951 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.610 |
0.000 |
0.000 |
y |
0.000 |
7.575 |
0.000 |
z |
0.000 |
0.000 |
6.909 |
<r2> (average value of r
2) Å
2
<r2> |
82.454 |
(<r2>)1/2 |
9.080 |