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' |
3190 |
3069 |
11.27 |
|
|
|
2 |
A' |
3076 |
2959 |
2.33 |
|
|
|
3 |
A' |
3072 |
2955 |
72.00 |
|
|
|
4 |
A' |
1739 |
1673 |
179.33 |
|
|
|
5 |
A' |
1562 |
1502 |
10.24 |
|
|
|
6 |
A' |
1486 |
1429 |
6.40 |
|
|
|
7 |
A' |
1401 |
1348 |
2.25 |
|
|
|
8 |
A' |
1188 |
1143 |
83.38 |
|
|
|
9 |
A' |
1151 |
1107 |
184.23 |
|
|
|
10 |
A' |
894 |
860 |
10.38 |
|
|
|
11 |
A' |
756 |
727 |
9.54 |
|
|
|
12 |
A' |
285 |
274 |
16.32 |
|
|
|
13 |
A" |
3141 |
3021 |
20.74 |
|
|
|
14 |
A" |
1547 |
1488 |
10.23 |
|
|
|
15 |
A" |
1162 |
1118 |
0.24 |
|
|
|
16 |
A" |
1044 |
1005 |
0.12 |
|
|
|
17 |
A" |
338 |
325 |
31.62 |
|
|
|
18 |
A" |
60 |
58 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13544.5 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 13029.8 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 B3LYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.350 |
|
|
|
2 |
O |
-0.485 |
|
|
|
3 |
C |
0.438 |
|
|
|
4 |
O |
-0.459 |
|
|
|
5 |
H |
0.217 |
|
|
|
6 |
H |
0.218 |
|
|
|
7 |
H |
0.218 |
|
|
|
8 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.026 |
1.248 |
0.000 |
1.615 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.592 |
-1.095 |
0.000 |
y |
-1.095 |
-28.258 |
0.000 |
z |
0.000 |
0.000 |
-22.751 |
|
Traceless |
| x | y | z |
x |
6.912 |
-1.095 |
0.000 |
y |
-1.095 |
-7.586 |
0.000 |
z |
0.000 |
0.000 |
0.674 |
|
Polar |
3z2-r2 | 1.348 |
x2-y2 | 9.665 |
xy | -1.095 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.507 |
0.340 |
0.000 |
y |
0.340 |
3.928 |
0.000 |
z |
0.000 |
0.000 |
2.336 |
<r2> (average value of r
2) Å
2
<r2> |
72.943 |
(<r2>)1/2 |
8.541 |