Vibrational Frequencies calculated at B2PLYP/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' |
3219 |
3219 |
2.03 |
|
|
|
2 |
A' |
3126 |
3126 |
0.78 |
|
|
|
3 |
A' |
1560 |
1560 |
13.70 |
|
|
|
4 |
A' |
1444 |
1444 |
1.95 |
|
|
|
5 |
A' |
1184 |
1184 |
48.77 |
|
|
|
6 |
A' |
1145 |
1145 |
2.37 |
|
|
|
7 |
A' |
805 |
805 |
1.46 |
|
|
|
8 |
A' |
590 |
590 |
23.34 |
|
|
|
9 |
A' |
520 |
520 |
3.41 |
|
|
|
10 |
A" |
3252 |
3252 |
0.24 |
|
|
|
11 |
A" |
1561 |
1561 |
5.70 |
|
|
|
12 |
A" |
1382 |
1382 |
52.92 |
|
|
|
13 |
A" |
1092 |
1092 |
8.89 |
|
|
|
14 |
A" |
422 |
422 |
0.24 |
|
|
|
15 |
A" |
27 |
27 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10664.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10664.5 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 B2PLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.382 |
|
|
|
2 |
N |
0.208 |
|
|
|
3 |
H |
0.253 |
|
|
|
4 |
H |
0.244 |
|
|
|
5 |
H |
0.244 |
|
|
|
6 |
O |
-0.283 |
|
|
|
7 |
O |
-0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.058 |
-3.445 |
0.000 |
3.446 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.444 |
-0.148 |
0.000 |
y |
-0.148 |
-21.767 |
0.000 |
z |
0.000 |
0.000 |
-26.105 |
|
Traceless |
| x | y | z |
x |
2.492 |
-0.148 |
0.000 |
y |
-0.148 |
2.007 |
0.000 |
z |
0.000 |
0.000 |
-4.499 |
|
Polar |
3z2-r2 | -8.998 |
x2-y2 | 0.323 |
xy | -0.148 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.033 |
-0.011 |
0.000 |
y |
-0.011 |
3.362 |
0.000 |
z |
0.000 |
0.000 |
4.598 |
<r2> (average value of r
2) Å
2
<r2> |
67.430 |
(<r2>)1/2 |
8.212 |