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 |
3645 |
3574 |
2.70 |
|
|
|
2 |
A |
3487 |
3418 |
0.55 |
|
|
|
3 |
A |
3393 |
3326 |
2.47 |
|
|
|
4 |
A |
3069 |
3009 |
38.90 |
|
|
|
5 |
A |
2970 |
2912 |
79.27 |
|
|
|
6 |
A |
1680 |
1648 |
19.83 |
|
|
|
7 |
A |
1497 |
1467 |
0.21 |
|
|
|
8 |
A |
1416 |
1388 |
45.04 |
|
|
|
9 |
A |
1381 |
1354 |
1.62 |
|
|
|
10 |
A |
1366 |
1339 |
1.22 |
|
|
|
11 |
A |
1156 |
1133 |
15.70 |
|
|
|
12 |
A |
1085 |
1063 |
22.93 |
|
|
|
13 |
A |
968 |
949 |
263.06 |
|
|
|
14 |
A |
903 |
885 |
4.07 |
|
|
|
15 |
A |
842 |
826 |
147.33 |
|
|
|
16 |
A |
466 |
457 |
52.00 |
|
|
|
17 |
A |
429 |
420 |
112.10 |
|
|
|
18 |
A |
311 |
305 |
59.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15032.0 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 14737.3 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 |
-0.680 |
|
|
|
2 |
C |
0.008 |
|
|
|
3 |
O |
-0.589 |
|
|
|
4 |
H |
0.302 |
|
|
|
5 |
H |
0.288 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.368 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.237 |
-1.265 |
1.265 |
1.805 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.396 |
-1.443 |
-1.898 |
y |
-1.443 |
-16.873 |
-1.375 |
z |
-1.898 |
-1.375 |
-16.517 |
|
Traceless |
| x | y | z |
x |
-6.702 |
-1.443 |
-1.898 |
y |
-1.443 |
3.084 |
-1.375 |
z |
-1.898 |
-1.375 |
3.618 |
|
Polar |
3z2-r2 | 7.236 |
x2-y2 | -6.524 |
xy | -1.443 |
xz | -1.898 |
yz | -1.375 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.585 |
-0.115 |
-0.096 |
y |
-0.115 |
3.322 |
-0.191 |
z |
-0.096 |
-0.191 |
3.402 |
<r2> (average value of r
2) Å
2
<r2> |
50.062 |
(<r2>)1/2 |
7.075 |