Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3725 |
3547 |
71.49 |
|
|
|
2 |
A' |
3326 |
3167 |
0.87 |
|
|
|
3 |
A' |
3298 |
3141 |
1.49 |
|
|
|
4 |
A' |
3291 |
3134 |
5.03 |
|
|
|
5 |
A' |
1592 |
1516 |
14.38 |
|
|
|
6 |
A' |
1533 |
1460 |
25.99 |
|
|
|
7 |
A' |
1473 |
1403 |
15.93 |
|
|
|
8 |
A' |
1405 |
1338 |
7.96 |
|
|
|
9 |
A' |
1292 |
1230 |
0.47 |
|
|
|
10 |
A' |
1194 |
1137 |
4.22 |
|
|
|
11 |
A' |
1165 |
1109 |
3.06 |
|
|
|
12 |
A' |
1117 |
1063 |
29.07 |
|
|
|
13 |
A' |
1090 |
1038 |
35.55 |
|
|
|
14 |
A' |
948 |
903 |
3.03 |
|
|
|
15 |
A' |
909 |
866 |
5.18 |
|
|
|
16 |
A" |
889 |
847 |
5.67 |
|
|
|
17 |
A" |
825 |
786 |
35.58 |
|
|
|
18 |
A" |
734 |
699 |
50.97 |
|
|
|
19 |
A" |
682 |
650 |
5.19 |
|
|
|
20 |
A" |
647 |
616 |
11.32 |
|
|
|
21 |
A" |
540 |
514 |
107.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15836.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 15081.4 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.370 |
|
|
|
2 |
C |
0.066 |
|
|
|
3 |
C |
-0.102 |
|
|
|
4 |
N |
-0.314 |
|
|
|
5 |
C |
-0.110 |
|
|
|
6 |
H |
0.328 |
|
|
|
7 |
H |
0.168 |
|
|
|
8 |
H |
0.176 |
|
|
|
9 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.219 |
3.759 |
0.000 |
3.951 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.597 |
-3.578 |
0.000 |
y |
-3.578 |
-25.707 |
0.000 |
z |
0.000 |
0.000 |
-32.257 |
|
Traceless |
| x | y | z |
x |
2.385 |
-3.578 |
0.000 |
y |
-3.578 |
3.720 |
0.000 |
z |
0.000 |
0.000 |
-6.105 |
|
Polar |
3z2-r2 | -12.210 |
x2-y2 | -0.889 |
xy | -3.578 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.869 |
0.008 |
0.000 |
y |
0.008 |
7.632 |
0.000 |
z |
0.000 |
0.000 |
4.504 |
<r2> (average value of r
2) Å
2
<r2> |
79.841 |
(<r2>)1/2 |
8.935 |