Vibrational Frequencies calculated at BLYP/STO-3G
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 |
3424 |
3168 |
2.89 |
111.17 |
0.12 |
0.21 |
2 |
A1 |
3390 |
3136 |
15.90 |
21.99 |
0.57 |
0.73 |
3 |
A1 |
1537 |
1422 |
2.10 |
14.16 |
0.33 |
0.50 |
4 |
A1 |
1441 |
1333 |
13.37 |
17.00 |
0.48 |
0.65 |
5 |
A1 |
1165 |
1078 |
0.17 |
23.19 |
0.34 |
0.51 |
6 |
A1 |
1091 |
1009 |
0.00 |
9.95 |
0.35 |
0.52 |
7 |
A1 |
1012 |
937 |
8.71 |
2.80 |
0.11 |
0.19 |
8 |
A1 |
867 |
802 |
5.61 |
0.26 |
0.38 |
0.55 |
9 |
A2 |
876 |
810 |
0.00 |
1.07 |
0.75 |
0.86 |
10 |
A2 |
704 |
651 |
0.00 |
2.25 |
0.75 |
0.86 |
11 |
A2 |
601 |
556 |
0.00 |
0.18 |
0.75 |
0.86 |
12 |
B1 |
835 |
773 |
0.38 |
1.11 |
0.75 |
0.86 |
13 |
B1 |
733 |
679 |
45.91 |
0.19 |
0.75 |
0.86 |
14 |
B1 |
577 |
534 |
0.41 |
1.43 |
0.75 |
0.86 |
15 |
B2 |
3408 |
3153 |
18.79 |
0.70 |
0.75 |
0.86 |
16 |
B2 |
3381 |
3128 |
6.56 |
75.34 |
0.75 |
0.86 |
17 |
B2 |
1620 |
1499 |
2.72 |
0.18 |
0.75 |
0.86 |
18 |
B2 |
1308 |
1210 |
3.15 |
0.52 |
0.75 |
0.86 |
19 |
B2 |
1200 |
1110 |
5.15 |
2.81 |
0.75 |
0.86 |
20 |
B2 |
1084 |
1003 |
0.76 |
5.17 |
0.75 |
0.86 |
21 |
B2 |
885 |
818 |
0.00 |
3.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15569.5 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 14404.9 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.105 |
|
|
|
2 |
C |
-0.011 |
|
|
|
3 |
C |
-0.011 |
|
|
|
4 |
C |
-0.111 |
|
|
|
5 |
C |
-0.111 |
|
|
|
6 |
H |
0.091 |
|
|
|
7 |
H |
0.091 |
|
|
|
8 |
H |
0.083 |
|
|
|
9 |
H |
0.083 |
|
|
|
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 |
-0.214 |
0.214 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.240 |
0.000 |
0.000 |
y |
0.000 |
-23.392 |
0.000 |
z |
0.000 |
0.000 |
-26.181 |
|
Traceless |
| x | y | z |
x |
-3.454 |
0.000 |
0.000 |
y |
0.000 |
3.818 |
0.000 |
z |
0.000 |
0.000 |
-0.364 |
|
Polar |
3z2-r2 | -0.729 |
x2-y2 | -4.848 |
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 |
0.790 |
0.000 |
0.000 |
y |
0.000 |
5.058 |
0.000 |
z |
0.000 |
0.000 |
4.398 |
<r2> (average value of r
2) Å
2
<r2> |
84.113 |
(<r2>)1/2 |
9.171 |