Vibrational Frequencies calculated at BLYP/aug-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' |
3379 |
3372 |
2.46 |
|
|
|
2 |
A' |
2982 |
2976 |
11.32 |
|
|
|
3 |
A' |
2224 |
2219 |
3.18 |
|
|
|
4 |
A' |
1607 |
1604 |
19.70 |
|
|
|
5 |
A' |
1404 |
1402 |
6.27 |
|
|
|
6 |
A' |
1296 |
1293 |
8.88 |
|
|
|
7 |
A' |
1052 |
1050 |
14.21 |
|
|
|
8 |
A' |
882 |
880 |
79.67 |
|
|
|
9 |
A' |
805 |
803 |
76.00 |
|
|
|
10 |
A' |
542 |
540 |
10.30 |
|
|
|
11 |
A' |
204 |
204 |
9.53 |
|
|
|
12 |
A" |
3458 |
3451 |
4.19 |
|
|
|
13 |
A" |
3020 |
3014 |
3.22 |
|
|
|
14 |
A" |
1331 |
1328 |
0.03 |
|
|
|
15 |
A" |
1148 |
1146 |
0.02 |
|
|
|
16 |
A" |
863 |
861 |
0.02 |
|
|
|
17 |
A" |
368 |
367 |
10.23 |
|
|
|
18 |
A" |
246 |
246 |
43.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13404.2 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 13378.7 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 BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.036 |
|
|
|
2 |
C |
1.167 |
|
|
|
3 |
C |
-0.120 |
|
|
|
4 |
N |
-0.158 |
|
|
|
5 |
H |
-0.087 |
|
|
|
6 |
H |
-0.087 |
|
|
|
7 |
H |
-0.340 |
|
|
|
8 |
H |
-0.340 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.603 |
2.168 |
0.000 |
2.696 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.215 |
7.023 |
0.000 |
y |
7.023 |
-30.462 |
0.000 |
z |
0.000 |
0.000 |
-22.364 |
|
Traceless |
| x | y | z |
x |
-0.802 |
7.023 |
0.000 |
y |
7.023 |
-5.672 |
0.000 |
z |
0.000 |
0.000 |
6.474 |
|
Polar |
3z2-r2 | 12.948 |
x2-y2 | 3.247 |
xy | 7.023 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.650 |
-1.343 |
0.000 |
y |
-1.343 |
7.027 |
0.000 |
z |
0.000 |
0.000 |
4.922 |
<r2> (average value of r
2) Å
2
<r2> |
84.907 |
(<r2>)1/2 |
9.215 |