Vibrational Frequencies calculated at wB97X-D/6-311G**
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' |
3158 |
3021 |
31.70 |
|
|
|
2 |
A' |
3097 |
2962 |
27.02 |
|
|
|
3 |
A' |
2999 |
2868 |
69.44 |
|
|
|
4 |
A' |
2986 |
2856 |
49.16 |
|
|
|
5 |
A' |
1774 |
1697 |
18.97 |
|
|
|
6 |
A' |
1514 |
1448 |
23.21 |
|
|
|
7 |
A' |
1480 |
1416 |
3.25 |
|
|
|
8 |
A' |
1435 |
1373 |
0.50 |
|
|
|
9 |
A' |
1250 |
1195 |
19.13 |
|
|
|
10 |
A' |
1126 |
1077 |
0.16 |
|
|
|
11 |
A' |
995 |
952 |
14.43 |
|
|
|
12 |
A' |
490 |
469 |
5.96 |
|
|
|
13 |
A" |
3122 |
2986 |
19.33 |
|
|
|
14 |
A" |
1477 |
1413 |
6.44 |
|
|
|
15 |
A" |
1141 |
1091 |
0.39 |
|
|
|
16 |
A" |
1072 |
1026 |
20.88 |
|
|
|
17 |
A" |
703 |
672 |
1.09 |
|
|
|
18 |
A" |
180 |
172 |
8.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14999.1 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 14346.6 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.216 |
|
|
|
2 |
N |
-0.253 |
|
|
|
3 |
C |
-0.088 |
|
|
|
4 |
H |
0.085 |
|
|
|
5 |
H |
0.131 |
|
|
|
6 |
H |
0.131 |
|
|
|
7 |
H |
0.085 |
|
|
|
8 |
H |
0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.351 |
-1.478 |
0.000 |
1.519 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.228 |
0.693 |
0.000 |
y |
0.693 |
-20.875 |
0.000 |
z |
0.000 |
0.000 |
-19.668 |
|
Traceless |
| x | y | z |
x |
4.044 |
0.693 |
0.000 |
y |
0.693 |
-2.927 |
0.000 |
z |
0.000 |
0.000 |
-1.117 |
|
Polar |
3z2-r2 | -2.233 |
x2-y2 | 4.647 |
xy | 0.693 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.258 |
0.048 |
0.000 |
y |
0.048 |
4.256 |
0.000 |
z |
0.000 |
0.000 |
3.084 |
<r2> (average value of r
2) Å
2
<r2> |
48.215 |
(<r2>)1/2 |
6.944 |