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 |
A1 |
3076 |
2931 |
3.01 |
149.09 |
0.00 |
0.00 |
2 |
A1 |
2406 |
2292 |
10.11 |
49.12 |
0.28 |
0.43 |
3 |
A1 |
1395 |
1329 |
1.92 |
6.82 |
0.63 |
0.77 |
4 |
A1 |
948 |
903 |
1.86 |
4.11 |
0.16 |
0.27 |
5 |
E |
3176 |
3025 |
0.20 |
68.25 |
0.75 |
0.86 |
5 |
E |
3176 |
3025 |
0.20 |
68.23 |
0.75 |
0.86 |
6 |
E |
1454 |
1385 |
12.15 |
12.20 |
0.75 |
0.86 |
6 |
E |
1454 |
1385 |
12.11 |
12.19 |
0.75 |
0.86 |
7 |
E |
1051 |
1001 |
3.11 |
0.01 |
0.75 |
0.86 |
7 |
E |
1051 |
1001 |
3.11 |
0.01 |
0.75 |
0.86 |
8 |
E |
388 |
370 |
0.17 |
3.08 |
0.75 |
0.86 |
8 |
E |
388 |
370 |
0.17 |
3.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9981.2 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 9508.0 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.040 |
|
|
|
2 |
C |
-0.142 |
|
|
|
3 |
N |
-0.119 |
|
|
|
4 |
H |
0.100 |
|
|
|
5 |
H |
0.100 |
|
|
|
6 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.821 |
3.821 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.282 |
0.000 |
0.000 |
y |
0.000 |
-17.282 |
0.000 |
z |
0.000 |
0.000 |
-20.135 |
|
Traceless |
| x | y | z |
x |
1.427 |
0.000 |
0.000 |
y |
0.000 |
1.427 |
0.000 |
z |
0.000 |
0.000 |
-2.854 |
|
Polar |
3z2-r2 | -5.707 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.717 |
0.000 |
0.000 |
y |
0.000 |
2.717 |
-0.000 |
z |
0.000 |
-0.000 |
5.110 |
<r2> (average value of r
2) Å
2
<r2> |
45.144 |
(<r2>)1/2 |
6.719 |