Vibrational Frequencies calculated at B97D3/6-31G**
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 |
3722 |
3722 |
3.71 |
|
|
|
2 |
A |
3519 |
3519 |
0.34 |
|
|
|
3 |
A |
3425 |
3425 |
1.94 |
|
|
|
4 |
A |
3059 |
3059 |
38.85 |
|
|
|
5 |
A |
2965 |
2965 |
78.50 |
|
|
|
6 |
A |
1653 |
1653 |
18.57 |
|
|
|
7 |
A |
1483 |
1483 |
0.27 |
|
|
|
8 |
A |
1404 |
1404 |
42.29 |
|
|
|
9 |
A |
1370 |
1370 |
1.52 |
|
|
|
10 |
A |
1355 |
1355 |
1.86 |
|
|
|
11 |
A |
1147 |
1147 |
16.92 |
|
|
|
12 |
A |
1079 |
1079 |
23.23 |
|
|
|
13 |
A |
964 |
964 |
247.70 |
|
|
|
14 |
A |
898 |
898 |
4.43 |
|
|
|
15 |
A |
824 |
824 |
155.00 |
|
|
|
16 |
A |
466 |
466 |
48.45 |
|
|
|
17 |
A |
424 |
424 |
109.38 |
|
|
|
18 |
A |
304 |
304 |
60.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15029.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15029.1 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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.574 |
|
|
|
2 |
C |
0.098 |
|
|
|
3 |
O |
-0.518 |
|
|
|
4 |
H |
0.245 |
|
|
|
5 |
H |
0.232 |
|
|
|
6 |
H |
0.101 |
|
|
|
7 |
H |
0.128 |
|
|
|
8 |
H |
0.288 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.255 |
-1.224 |
1.241 |
1.762 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.186 |
-1.413 |
-1.875 |
y |
-1.413 |
-16.866 |
-1.341 |
z |
-1.875 |
-1.341 |
-16.545 |
|
Traceless |
| x | y | z |
x |
-6.480 |
-1.413 |
-1.875 |
y |
-1.413 |
2.999 |
-1.341 |
z |
-1.875 |
-1.341 |
3.481 |
|
Polar |
3z2-r2 | 6.961 |
x2-y2 | -6.320 |
xy | -1.413 |
xz | -1.875 |
yz | -1.341 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.634 |
-0.117 |
-0.098 |
y |
-0.117 |
3.378 |
-0.189 |
z |
-0.098 |
-0.189 |
3.451 |
<r2> (average value of r
2) Å
2
<r2> |
49.988 |
(<r2>)1/2 |
7.070 |