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' |
3302 |
3146 |
1.50 |
|
|
|
2 |
A' |
3236 |
3082 |
0.90 |
|
|
|
3 |
A' |
3202 |
3051 |
0.63 |
|
|
|
4 |
A' |
2383 |
2270 |
13.05 |
|
|
|
5 |
A' |
1719 |
1637 |
0.89 |
|
|
|
6 |
A' |
1455 |
1386 |
8.20 |
|
|
|
7 |
A' |
1327 |
1264 |
0.40 |
|
|
|
8 |
A' |
1117 |
1064 |
4.15 |
|
|
|
9 |
A' |
890 |
847 |
1.30 |
|
|
|
10 |
A' |
581 |
554 |
0.01 |
|
|
|
11 |
A' |
237 |
226 |
2.75 |
|
|
|
12 |
A" |
1017 |
969 |
41.15 |
|
|
|
13 |
A" |
1007 |
960 |
29.35 |
|
|
|
14 |
A" |
712 |
678 |
14.55 |
|
|
|
15 |
A" |
348 |
332 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11267.0 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 10732.9 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 |
0.037 |
|
|
|
2 |
N |
-0.457 |
|
|
|
3 |
C |
0.125 |
|
|
|
4 |
H |
0.202 |
|
|
|
5 |
C |
-0.271 |
|
|
|
6 |
H |
0.186 |
|
|
|
7 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.096 |
3.558 |
0.000 |
4.129 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.393 |
-2.893 |
0.000 |
y |
-2.893 |
-25.895 |
0.000 |
z |
0.000 |
0.000 |
-25.025 |
|
Traceless |
| x | y | z |
x |
3.068 |
-2.893 |
0.000 |
y |
-2.893 |
-2.186 |
0.000 |
z |
0.000 |
0.000 |
-0.881 |
|
Polar |
3z2-r2 | -1.762 |
x2-y2 | 3.503 |
xy | -2.893 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.994 |
2.102 |
0.000 |
y |
2.102 |
6.935 |
0.000 |
z |
0.000 |
0.000 |
3.501 |
<r2> (average value of r
2) Å
2
<r2> |
78.491 |
(<r2>)1/2 |
8.860 |