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' |
3583 |
3413 |
1.80 |
|
|
|
2 |
A' |
3246 |
3092 |
31.88 |
|
|
|
3 |
A' |
3152 |
3002 |
17.92 |
|
|
|
4 |
A' |
1550 |
1476 |
1.91 |
|
|
|
5 |
A' |
1303 |
1241 |
0.98 |
|
|
|
6 |
A' |
1255 |
1195 |
20.20 |
|
|
|
7 |
A' |
1135 |
1081 |
6.58 |
|
|
|
8 |
A' |
1012 |
964 |
9.17 |
|
|
|
9 |
A' |
895 |
853 |
68.09 |
|
|
|
10 |
A' |
789 |
751 |
29.02 |
|
|
|
11 |
A" |
3234 |
3080 |
0.60 |
|
|
|
12 |
A" |
3145 |
2996 |
32.38 |
|
|
|
13 |
A" |
1511 |
1439 |
0.18 |
|
|
|
14 |
A" |
1276 |
1216 |
11.75 |
|
|
|
15 |
A" |
1164 |
1108 |
5.17 |
|
|
|
16 |
A" |
1123 |
1070 |
1.61 |
|
|
|
17 |
A" |
931 |
887 |
15.04 |
|
|
|
18 |
A" |
908 |
865 |
0.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15605.3 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 14865.6 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 |
N |
-0.407 |
|
|
|
2 |
H |
0.299 |
|
|
|
3 |
C |
-0.262 |
|
|
|
4 |
C |
-0.262 |
|
|
|
5 |
H |
0.165 |
|
|
|
6 |
H |
0.151 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.151 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.511 |
-1.267 |
0.000 |
1.972 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.638 |
2.478 |
0.000 |
y |
2.478 |
-21.526 |
0.000 |
z |
0.000 |
0.000 |
-18.517 |
|
Traceless |
| x | y | z |
x |
2.383 |
2.478 |
0.000 |
y |
2.478 |
-3.449 |
0.000 |
z |
0.000 |
0.000 |
1.066 |
|
Polar |
3z2-r2 | 2.131 |
x2-y2 | 3.888 |
xy | 2.478 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.864 |
0.188 |
0.000 |
y |
0.188 |
3.651 |
0.000 |
z |
0.000 |
0.000 |
4.573 |
<r2> (average value of r
2) Å
2
<r2> |
39.714 |
(<r2>)1/2 |
6.302 |