Vibrational Frequencies calculated at PBEPBE/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' |
3406 |
3386 |
2.96 |
|
|
|
2 |
A' |
2993 |
2974 |
10.16 |
|
|
|
3 |
A' |
2243 |
2229 |
4.21 |
|
|
|
4 |
A' |
1600 |
1590 |
21.16 |
|
|
|
5 |
A' |
1388 |
1380 |
7.93 |
|
|
|
6 |
A' |
1286 |
1279 |
8.03 |
|
|
|
7 |
A' |
1083 |
1077 |
12.07 |
|
|
|
8 |
A' |
904 |
899 |
69.51 |
|
|
|
9 |
A' |
819 |
814 |
85.70 |
|
|
|
10 |
A' |
549 |
546 |
10.38 |
|
|
|
11 |
A' |
204 |
202 |
9.43 |
|
|
|
12 |
A" |
3490 |
3469 |
5.58 |
|
|
|
13 |
A" |
3037 |
3018 |
1.97 |
|
|
|
14 |
A" |
1328 |
1320 |
0.06 |
|
|
|
15 |
A" |
1142 |
1135 |
0.03 |
|
|
|
16 |
A" |
858 |
852 |
0.00 |
|
|
|
17 |
A" |
373 |
371 |
11.01 |
|
|
|
18 |
A" |
248 |
247 |
44.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13474.9 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 13392.8 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 PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.181 |
|
|
|
2 |
C |
0.895 |
|
|
|
3 |
C |
0.008 |
|
|
|
4 |
N |
-0.272 |
|
|
|
5 |
H |
-0.026 |
|
|
|
6 |
H |
-0.026 |
|
|
|
7 |
H |
-0.199 |
|
|
|
8 |
H |
-0.199 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.613 |
2.163 |
0.000 |
2.698 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.889 |
6.923 |
0.000 |
y |
6.923 |
-30.163 |
0.000 |
z |
0.000 |
0.000 |
-22.173 |
|
Traceless |
| x | y | z |
x |
-0.722 |
6.923 |
0.000 |
y |
6.923 |
-5.632 |
0.000 |
z |
0.000 |
0.000 |
6.353 |
|
Polar |
3z2-r2 | 12.707 |
x2-y2 | 3.273 |
xy | 6.923 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.570 |
-1.329 |
0.000 |
y |
-1.329 |
6.992 |
0.000 |
z |
0.000 |
0.000 |
4.875 |
<r2> (average value of r
2) Å
2
<r2> |
84.052 |
(<r2>)1/2 |
9.168 |