Vibrational Frequencies calculated at B3LYP/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 |
A |
3680 |
3284 |
19.38 |
|
|
|
2 |
A |
3648 |
3256 |
11.32 |
|
|
|
3 |
A |
3470 |
3096 |
9.03 |
|
|
|
4 |
A |
3429 |
3060 |
0.02 |
|
|
|
5 |
A |
3321 |
2964 |
2.02 |
|
|
|
6 |
A |
1870 |
1668 |
59.42 |
|
|
|
7 |
A |
1861 |
1661 |
5.69 |
|
|
|
8 |
A |
1623 |
1448 |
4.33 |
|
|
|
9 |
A |
1503 |
1341 |
1.08 |
|
|
|
10 |
A |
1477 |
1318 |
9.25 |
|
|
|
11 |
A |
1409 |
1258 |
4.41 |
|
|
|
12 |
A |
1247 |
1113 |
52.54 |
|
|
|
13 |
A |
1231 |
1098 |
24.04 |
|
|
|
14 |
A |
1179 |
1053 |
70.18 |
|
|
|
15 |
A |
990 |
883 |
67.30 |
|
|
|
16 |
A |
933 |
832 |
0.34 |
|
|
|
17 |
A |
839 |
749 |
22.80 |
|
|
|
18 |
A |
635 |
566 |
66.40 |
|
|
|
19 |
A |
583 |
521 |
8.74 |
|
|
|
20 |
A |
500 |
447 |
12.90 |
|
|
|
21 |
A |
410 |
366 |
22.90 |
|
|
|
22 |
A |
230 |
206 |
22.78 |
|
|
|
23 |
A |
171 |
153 |
32.38 |
|
|
|
24 |
A |
25 |
22 |
5.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18131.7 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 16180.7 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.194 |
|
|
|
2 |
O |
-0.227 |
|
|
|
3 |
O |
-0.217 |
|
|
|
4 |
C |
-0.089 |
|
|
|
5 |
N |
-0.358 |
|
|
|
6 |
H |
0.198 |
|
|
|
7 |
H |
0.093 |
|
|
|
8 |
H |
0.093 |
|
|
|
9 |
H |
0.158 |
|
|
|
10 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.598 |
0.219 |
-0.243 |
1.631 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.832 |
1.089 |
-0.404 |
y |
1.089 |
-29.309 |
-0.149 |
z |
-0.404 |
-0.149 |
-25.083 |
|
Traceless |
| x | y | z |
x |
-1.636 |
1.089 |
-0.404 |
y |
1.089 |
-2.351 |
-0.149 |
z |
-0.404 |
-0.149 |
3.987 |
|
Polar |
3z2-r2 | 7.974 |
x2-y2 | 0.477 |
xy | 1.089 |
xz | -0.404 |
yz | -0.149 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.730 |
0.236 |
0.003 |
y |
0.236 |
3.307 |
0.026 |
z |
0.003 |
0.026 |
1.971 |
<r2> (average value of r
2) Å
2
<r2> |
122.930 |
(<r2>)1/2 |
11.087 |