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' |
3127 |
3017 |
18.46 |
|
|
|
2 |
A' |
3113 |
3004 |
6.58 |
|
|
|
3 |
A' |
1909 |
1842 |
315.30 |
|
|
|
4 |
A' |
1562 |
1508 |
1.05 |
|
|
|
5 |
A' |
1499 |
1446 |
13.32 |
|
|
|
6 |
A' |
1315 |
1269 |
3.58 |
|
|
|
7 |
A' |
1258 |
1213 |
23.09 |
|
|
|
8 |
A' |
1024 |
988 |
132.24 |
|
|
|
9 |
A' |
978 |
943 |
10.30 |
|
|
|
10 |
A' |
877 |
846 |
75.52 |
|
|
|
11 |
A' |
858 |
828 |
3.31 |
|
|
|
12 |
A' |
725 |
700 |
3.16 |
|
|
|
13 |
A' |
473 |
456 |
3.50 |
|
|
|
14 |
A" |
3194 |
3082 |
16.12 |
|
|
|
15 |
A" |
3168 |
3057 |
0.11 |
|
|
|
16 |
A" |
1232 |
1188 |
0.05 |
|
|
|
17 |
A" |
1123 |
1083 |
0.25 |
|
|
|
18 |
A" |
1065 |
1027 |
3.70 |
|
|
|
19 |
A" |
810 |
781 |
4.59 |
|
|
|
20 |
A" |
517 |
499 |
1.34 |
|
|
|
21 |
A" |
170 |
164 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14997.0 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 14470.6 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 |
O |
-0.452 |
|
|
-0.443 |
2 |
C |
0.647 |
|
|
0.762 |
3 |
O |
-0.447 |
|
|
-0.466 |
4 |
C |
-0.539 |
|
|
-0.511 |
5 |
H |
0.246 |
|
|
0.172 |
6 |
H |
0.246 |
|
|
0.172 |
7 |
C |
-0.149 |
|
|
0.175 |
8 |
H |
0.223 |
|
|
0.069 |
9 |
H |
0.223 |
|
|
0.069 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.428 |
-3.338 |
0.000 |
4.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
2.432 |
-3.359 |
0.000 |
4.147 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.796 |
-0.177 |
0.000 |
y |
-0.177 |
-31.114 |
0.000 |
z |
0.000 |
0.000 |
-26.910 |
|
Traceless |
| x | y | z |
x |
-0.784 |
-0.177 |
0.000 |
y |
-0.177 |
-2.760 |
0.000 |
z |
0.000 |
0.000 |
3.545 |
|
Polar |
3z2-r2 | 7.090 |
x2-y2 | 1.317 |
xy | -0.177 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.133 |
0.089 |
0.000 |
y |
0.089 |
6.277 |
0.000 |
z |
0.000 |
0.000 |
3.458 |
<r2> (average value of r
2) Å
2
<r2> |
97.211 |
(<r2>)1/2 |
9.860 |