Vibrational Frequencies calculated at BLYP/6-31+G**
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' |
3091 |
3074 |
9.28 |
|
|
|
2 |
A' |
2983 |
2967 |
12.80 |
|
|
|
3 |
A' |
1442 |
1435 |
9.03 |
|
|
|
4 |
A' |
1392 |
1385 |
1.84 |
|
|
|
5 |
A' |
1156 |
1150 |
3.52 |
|
|
|
6 |
A' |
1053 |
1047 |
2.76 |
|
|
|
7 |
A' |
833 |
829 |
5.92 |
|
|
|
8 |
A' |
465 |
463 |
5.80 |
|
|
|
9 |
A" |
3080 |
3063 |
10.74 |
|
|
|
10 |
A" |
1431 |
1423 |
9.79 |
|
|
|
11 |
A" |
1079 |
1073 |
0.41 |
|
|
|
12 |
A" |
130 |
129 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9067.1 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 9019.0 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.257 |
|
|
|
2 |
O |
-0.039 |
|
|
|
3 |
O |
-0.204 |
|
|
|
4 |
H |
0.160 |
|
|
|
5 |
H |
0.170 |
|
|
|
6 |
H |
0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.792 |
-1.197 |
0.000 |
3.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.206 |
-0.408 |
0.000 |
y |
-0.408 |
-18.549 |
0.000 |
z |
0.000 |
0.000 |
-17.379 |
|
Traceless |
| x | y | z |
x |
-0.242 |
-0.408 |
0.000 |
y |
-0.408 |
-0.757 |
0.000 |
z |
0.000 |
0.000 |
0.998 |
|
Polar |
3z2-r2 | 1.997 |
x2-y2 | 0.343 |
xy | -0.408 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.088 |
-0.103 |
0.000 |
y |
-0.103 |
3.235 |
0.000 |
z |
0.000 |
0.000 |
2.817 |
<r2> (average value of r
2) Å
2
<r2> |
43.657 |
(<r2>)1/2 |
6.607 |