Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ
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' |
3158 |
3056 |
5.79 |
|
|
|
2 |
A' |
3045 |
2946 |
13.62 |
|
|
|
3 |
A' |
1681 |
1626 |
185.85 |
|
|
|
4 |
A' |
1489 |
1441 |
6.59 |
|
|
|
5 |
A' |
1441 |
1394 |
2.68 |
|
|
|
6 |
A' |
1186 |
1147 |
0.27 |
|
|
|
7 |
A' |
989 |
957 |
102.06 |
|
|
|
8 |
A' |
853 |
825 |
64.97 |
|
|
|
9 |
A' |
646 |
625 |
163.11 |
|
|
|
10 |
A' |
342 |
331 |
1.47 |
|
|
|
11 |
A" |
3112 |
3011 |
15.79 |
|
|
|
12 |
A" |
1477 |
1429 |
10.43 |
|
|
|
13 |
A" |
1154 |
1117 |
0.93 |
|
|
|
14 |
A" |
364 |
352 |
2.03 |
|
|
|
15 |
A" |
177 |
171 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10556.9 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 10213.8 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.468 |
|
|
|
2 |
O |
-0.191 |
|
|
|
3 |
H |
0.305 |
|
|
|
4 |
H |
0.258 |
|
|
|
5 |
H |
0.258 |
|
|
|
6 |
N |
0.105 |
|
|
|
7 |
O |
-0.266 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.219 |
0.114 |
0.000 |
2.222 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.089 |
0.596 |
0.000 |
y |
0.596 |
-25.781 |
0.000 |
z |
0.000 |
0.000 |
-22.299 |
|
Traceless |
| x | y | z |
x |
1.951 |
0.596 |
0.000 |
y |
0.596 |
-3.586 |
0.000 |
z |
0.000 |
0.000 |
1.636 |
|
Polar |
3z2-r2 | 3.271 |
x2-y2 | 3.692 |
xy | 0.596 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.623 |
0.767 |
0.000 |
y |
0.767 |
5.238 |
0.000 |
z |
0.000 |
0.000 |
3.693 |
<r2> (average value of r
2) Å
2
<r2> |
66.371 |
(<r2>)1/2 |
8.147 |