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' |
3180 |
3029 |
7.08 |
|
|
|
2 |
A' |
3067 |
2921 |
8.70 |
|
|
|
3 |
A' |
3030 |
2887 |
17.01 |
|
|
|
4 |
A' |
1767 |
1683 |
3.48 |
|
|
|
5 |
A' |
1477 |
1407 |
13.47 |
|
|
|
6 |
A' |
1399 |
1333 |
6.29 |
|
|
|
7 |
A' |
1263 |
1204 |
1.60 |
|
|
|
8 |
A' |
1065 |
1015 |
10.64 |
|
|
|
9 |
A' |
923 |
879 |
2.86 |
|
|
|
10 |
A' |
436 |
415 |
18.90 |
|
|
|
11 |
A" |
3147 |
2998 |
8.18 |
|
|
|
12 |
A" |
1493 |
1422 |
12.88 |
|
|
|
13 |
A" |
1075 |
1024 |
0.99 |
|
|
|
14 |
A" |
751 |
716 |
13.52 |
|
|
|
15 |
A" |
159 |
151 |
1.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12116.1 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 11541.8 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 |
0.026 |
|
|
|
2 |
C |
-0.545 |
|
|
|
3 |
N |
-0.209 |
|
|
|
4 |
H |
0.171 |
|
|
|
5 |
H |
0.192 |
|
|
|
6 |
H |
0.182 |
|
|
|
7 |
H |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.014 |
-0.454 |
0.000 |
3.048 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.150 |
-1.347 |
0.000 |
y |
-1.347 |
-17.466 |
0.000 |
z |
0.000 |
0.000 |
-19.082 |
|
Traceless |
| x | y | z |
x |
-3.877 |
-1.347 |
0.000 |
y |
-1.347 |
3.150 |
0.000 |
z |
0.000 |
0.000 |
0.726 |
|
Polar |
3z2-r2 | 1.453 |
x2-y2 | -4.685 |
xy | -1.347 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.669 |
0.355 |
0.000 |
y |
0.355 |
4.213 |
0.000 |
z |
0.000 |
0.000 |
3.394 |
<r2> (average value of r
2) Å
2
<r2> |
46.515 |
(<r2>)1/2 |
6.820 |