Vibrational Frequencies calculated at wB97X-D/SDD
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' |
3324 |
3324 |
4.88 |
56.61 |
0.67 |
0.80 |
2 |
A' |
3224 |
3224 |
8.93 |
146.95 |
0.16 |
0.28 |
3 |
A' |
3200 |
3200 |
2.91 |
22.68 |
0.22 |
0.36 |
4 |
A' |
1703 |
1703 |
3.69 |
70.99 |
0.18 |
0.30 |
5 |
A' |
1525 |
1525 |
109.21 |
72.77 |
0.29 |
0.45 |
6 |
A' |
1452 |
1452 |
29.12 |
24.38 |
0.38 |
0.55 |
7 |
A' |
1305 |
1305 |
1.29 |
11.60 |
0.53 |
0.69 |
8 |
A' |
1171 |
1171 |
54.72 |
30.56 |
0.58 |
0.74 |
9 |
A' |
914 |
914 |
36.24 |
0.70 |
0.75 |
0.86 |
10 |
A' |
606 |
606 |
3.48 |
8.62 |
0.32 |
0.48 |
11 |
A' |
343 |
343 |
1.14 |
0.51 |
0.70 |
0.82 |
12 |
A" |
1069 |
1069 |
50.48 |
6.53 |
0.75 |
0.86 |
13 |
A" |
1029 |
1029 |
48.18 |
1.45 |
0.75 |
0.86 |
14 |
A" |
697 |
697 |
2.00 |
5.93 |
0.75 |
0.86 |
15 |
A" |
182 |
182 |
0.20 |
1.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10871.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10871.0 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.422 |
|
|
|
2 |
C |
-0.112 |
|
|
|
3 |
N |
0.039 |
|
|
|
4 |
O |
-0.225 |
|
|
|
5 |
H |
0.240 |
|
|
|
6 |
H |
0.232 |
|
|
|
7 |
H |
0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.575 |
3.483 |
0.000 |
3.823 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.540 |
-0.393 |
0.000 |
y |
-0.393 |
-23.580 |
0.000 |
z |
0.000 |
0.000 |
-23.732 |
|
Traceless |
| x | y | z |
x |
1.116 |
-0.393 |
0.000 |
y |
-0.393 |
-0.444 |
0.000 |
z |
0.000 |
0.000 |
-0.672 |
|
Polar |
3z2-r2 | -1.344 |
x2-y2 | 1.040 |
xy | -0.393 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.454 |
2.504 |
0.000 |
y |
2.504 |
5.765 |
0.000 |
z |
0.000 |
0.000 |
1.975 |
<r2> (average value of r
2) Å
2
<r2> |
77.996 |
(<r2>)1/2 |
8.832 |