Vibrational Frequencies calculated at B3LYP/3-21G
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' |
3465 |
3343 |
1.76 |
92.18 |
0.31 |
0.47 |
2 |
A' |
3125 |
3015 |
28.32 |
73.04 |
0.48 |
0.65 |
3 |
A' |
2988 |
2883 |
52.66 |
110.81 |
0.08 |
0.15 |
4 |
A' |
1584 |
1528 |
4.67 |
26.02 |
0.74 |
0.85 |
5 |
A' |
1526 |
1472 |
3.58 |
9.81 |
0.64 |
0.78 |
6 |
A' |
1399 |
1350 |
21.52 |
7.45 |
0.75 |
0.86 |
7 |
A' |
1083 |
1045 |
18.42 |
6.61 |
0.52 |
0.69 |
8 |
A' |
989 |
955 |
75.50 |
2.77 |
0.34 |
0.51 |
9 |
A" |
3021 |
2914 |
90.25 |
66.47 |
0.75 |
0.86 |
10 |
A" |
1565 |
1510 |
3.28 |
27.88 |
0.75 |
0.86 |
11 |
A" |
1152 |
1112 |
0.01 |
11.41 |
0.75 |
0.86 |
12 |
A" |
386 |
372 |
139.66 |
7.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11141.0 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 10749.9 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.331 |
|
|
|
2 |
O |
-0.545 |
|
|
|
3 |
H |
0.209 |
|
|
|
4 |
H |
0.168 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.332 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.520 |
1.043 |
0.000 |
1.843 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
1.514 |
1.045 |
0.000 |
1.840 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.511 |
-2.198 |
0.000 |
y |
-2.198 |
-12.924 |
0.000 |
z |
0.000 |
0.000 |
-13.485 |
|
Traceless |
| x | y | z |
x |
1.694 |
-2.198 |
0.000 |
y |
-2.198 |
-0.426 |
0.000 |
z |
0.000 |
0.000 |
-1.267 |
|
Polar |
3z2-r2 | -2.535 |
x2-y2 | 1.413 |
xy | -2.198 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.247 |
-0.224 |
0.000 |
y |
-0.224 |
2.422 |
0.000 |
z |
0.000 |
0.000 |
1.783 |
<r2> (average value of r
2) Å
2
<r2> |
24.122 |
(<r2>)1/2 |
4.911 |