Vibrational Frequencies calculated at wB97X-D/CEP-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' |
3306 |
3306 |
13.87 |
73.26 |
0.67 |
0.80 |
2 |
A' |
3210 |
3210 |
14.37 |
163.10 |
0.20 |
0.34 |
3 |
A' |
3187 |
3187 |
8.84 |
37.58 |
0.31 |
0.47 |
4 |
A' |
1700 |
1700 |
5.97 |
81.93 |
0.19 |
0.32 |
5 |
A' |
1514 |
1514 |
111.76 |
82.67 |
0.30 |
0.46 |
6 |
A' |
1432 |
1432 |
28.40 |
26.88 |
0.43 |
0.60 |
7 |
A' |
1286 |
1286 |
0.65 |
11.23 |
0.41 |
0.58 |
8 |
A' |
1158 |
1158 |
70.75 |
33.50 |
0.59 |
0.74 |
9 |
A' |
908 |
908 |
35.01 |
1.01 |
0.63 |
0.77 |
10 |
A' |
599 |
599 |
4.36 |
9.08 |
0.34 |
0.51 |
11 |
A' |
340 |
340 |
1.11 |
1.14 |
0.67 |
0.80 |
12 |
A" |
1047 |
1047 |
49.77 |
9.84 |
0.75 |
0.86 |
13 |
A" |
1014 |
1014 |
56.86 |
2.63 |
0.75 |
0.86 |
14 |
A" |
686 |
686 |
1.94 |
4.57 |
0.75 |
0.86 |
15 |
A" |
184 |
184 |
0.43 |
1.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10785.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10785.5 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.402 |
|
|
|
2 |
C |
-0.136 |
|
|
|
3 |
N |
0.019 |
|
|
|
4 |
O |
-0.180 |
|
|
|
5 |
H |
0.218 |
|
|
|
6 |
H |
0.203 |
|
|
|
7 |
H |
0.278 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.698 |
3.650 |
0.000 |
4.025 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.480 |
-0.330 |
0.000 |
y |
-0.330 |
-23.508 |
0.000 |
z |
0.000 |
0.000 |
-23.680 |
|
Traceless |
| x | y | z |
x |
1.114 |
-0.330 |
0.000 |
y |
-0.330 |
-0.428 |
0.000 |
z |
0.000 |
0.000 |
-0.686 |
|
Polar |
3z2-r2 | -1.371 |
x2-y2 | 1.028 |
xy | -0.330 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.934 |
2.853 |
0.000 |
y |
2.853 |
5.816 |
0.000 |
z |
0.000 |
0.000 |
2.093 |
<r2> (average value of r
2) Å
2
<r2> |
64.613 |
(<r2>)1/2 |
8.038 |