Vibrational Frequencies calculated at wB97X-D/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 |
3789 |
3789 |
11.31 |
|
|
|
2 |
A |
3727 |
3727 |
2.60 |
|
|
|
3 |
A |
3661 |
3661 |
5.65 |
|
|
|
4 |
A |
3181 |
3181 |
34.92 |
|
|
|
5 |
A |
3078 |
3078 |
70.20 |
|
|
|
6 |
A |
1722 |
1722 |
48.63 |
|
|
|
7 |
A |
1553 |
1553 |
1.17 |
|
|
|
8 |
A |
1455 |
1455 |
25.01 |
|
|
|
9 |
A |
1399 |
1399 |
2.66 |
|
|
|
10 |
A |
1363 |
1363 |
13.26 |
|
|
|
11 |
A |
1198 |
1198 |
91.65 |
|
|
|
12 |
A |
1138 |
1138 |
15.12 |
|
|
|
13 |
A |
954 |
954 |
234.19 |
|
|
|
14 |
A |
914 |
914 |
3.89 |
|
|
|
15 |
A |
577 |
577 |
207.02 |
|
|
|
16 |
A |
426 |
426 |
138.80 |
|
|
|
17 |
A |
411 |
411 |
117.85 |
|
|
|
18 |
A |
267 |
267 |
188.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15407.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15407.1 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 wB97X-D/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.756 |
|
|
|
2 |
C |
0.048 |
|
|
|
3 |
O |
-0.624 |
|
|
|
4 |
H |
0.323 |
|
|
|
5 |
H |
0.312 |
|
|
|
6 |
H |
0.156 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.351 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.468 |
-1.124 |
1.497 |
2.379 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.376 |
-1.455 |
-2.018 |
y |
-1.455 |
-17.009 |
-1.370 |
z |
-2.018 |
-1.370 |
-16.314 |
|
Traceless |
| x | y | z |
x |
-5.714 |
-1.455 |
-2.018 |
y |
-1.455 |
2.336 |
-1.370 |
z |
-2.018 |
-1.370 |
3.378 |
|
Polar |
3z2-r2 | 6.756 |
x2-y2 | -5.367 |
xy | -1.455 |
xz | -2.018 |
yz | -1.370 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.319 |
-0.085 |
-0.027 |
y |
-0.085 |
2.842 |
-0.222 |
z |
-0.027 |
-0.222 |
3.036 |
<r2> (average value of r
2) Å
2
<r2> |
50.551 |
(<r2>)1/2 |
7.110 |