Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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' |
3171 |
3020 |
8.37 |
|
|
|
2 |
A' |
3040 |
2896 |
2.60 |
|
|
|
3 |
A' |
1747 |
1664 |
76.61 |
|
|
|
4 |
A' |
1431 |
1363 |
20.83 |
|
|
|
5 |
A' |
1355 |
1290 |
22.14 |
|
|
|
6 |
A' |
1156 |
1101 |
17.58 |
|
|
|
7 |
A' |
880 |
838 |
20.13 |
|
|
|
8 |
A' |
584 |
557 |
2.30 |
|
|
|
9 |
A" |
3149 |
3000 |
2.56 |
|
|
|
10 |
A" |
1432 |
1364 |
12.47 |
|
|
|
11 |
A" |
957 |
911 |
1.61 |
|
|
|
12 |
A" |
118 |
112 |
1.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9509.5 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 9058.8 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.006 |
|
|
|
2 |
N |
-0.015 |
|
|
|
3 |
O |
-0.170 |
|
|
|
4 |
H |
0.047 |
|
|
|
5 |
H |
0.072 |
|
|
|
6 |
H |
0.072 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.964 |
-1.274 |
0.000 |
2.341 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.973 |
0.332 |
0.000 |
y |
0.332 |
-18.773 |
0.000 |
z |
0.000 |
0.000 |
-16.319 |
|
Traceless |
| x | y | z |
x |
-0.427 |
0.332 |
0.000 |
y |
0.332 |
-1.627 |
0.000 |
z |
0.000 |
0.000 |
2.055 |
|
Polar |
3z2-r2 | 4.109 |
x2-y2 | 0.800 |
xy | 0.332 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.208 |
0.311 |
0.000 |
y |
0.311 |
2.886 |
0.000 |
z |
0.000 |
0.000 |
2.414 |
<r2> (average value of r
2) Å
2
<r2> |
41.129 |
(<r2>)1/2 |
6.413 |