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' |
3719 |
3543 |
114.25 |
|
|
|
2 |
A' |
3328 |
3170 |
2.31 |
|
|
|
3 |
A' |
1543 |
1470 |
20.20 |
|
|
|
4 |
A' |
1493 |
1423 |
10.70 |
|
|
|
5 |
A' |
1343 |
1279 |
19.55 |
|
|
|
6 |
A' |
1295 |
1234 |
1.03 |
|
|
|
7 |
A' |
1161 |
1106 |
10.45 |
|
|
|
8 |
A' |
1109 |
1056 |
30.26 |
|
|
|
9 |
A' |
1090 |
1038 |
23.01 |
|
|
|
10 |
A' |
1024 |
976 |
0.93 |
|
|
|
11 |
A' |
991 |
944 |
3.70 |
|
|
|
12 |
A" |
862 |
821 |
20.15 |
|
|
|
13 |
A" |
744 |
709 |
8.73 |
|
|
|
14 |
A" |
695 |
662 |
11.73 |
|
|
|
15 |
A" |
600 |
572 |
89.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10499.2 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 10001.5 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 |
0.027 |
|
|
|
2 |
N |
-0.305 |
|
|
|
3 |
N |
-0.012 |
|
|
|
4 |
N |
-0.004 |
|
|
|
5 |
N |
-0.272 |
|
|
|
6 |
H |
0.207 |
|
|
|
7 |
H |
0.359 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.679 |
4.994 |
0.000 |
5.667 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.247 |
1.977 |
0.000 |
y |
1.977 |
-26.699 |
0.000 |
z |
0.000 |
0.000 |
-28.780 |
|
Traceless |
| x | y | z |
x |
-1.507 |
1.977 |
0.000 |
y |
1.977 |
2.314 |
0.000 |
z |
0.000 |
0.000 |
-0.807 |
|
Polar |
3z2-r2 | -1.615 |
x2-y2 | -2.547 |
xy | 1.977 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.346 |
0.050 |
0.000 |
y |
0.050 |
6.285 |
0.000 |
z |
0.000 |
0.000 |
3.536 |
<r2> (average value of r
2) Å
2
<r2> |
70.228 |
(<r2>)1/2 |
8.380 |