Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
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' |
3199 |
3088 |
11.53 |
|
|
|
2 |
A' |
3177 |
3066 |
9.69 |
|
|
|
3 |
A' |
3027 |
2922 |
2.63 |
|
|
|
4 |
A' |
1636 |
1579 |
46.63 |
|
|
|
5 |
A' |
1533 |
1480 |
10.22 |
|
|
|
6 |
A' |
1401 |
1352 |
21.29 |
|
|
|
7 |
A' |
1320 |
1274 |
26.33 |
|
|
|
8 |
A' |
1302 |
1257 |
5.88 |
|
|
|
9 |
A' |
1255 |
1211 |
5.74 |
|
|
|
10 |
A' |
1027 |
991 |
59.76 |
|
|
|
11 |
A' |
989 |
955 |
11.65 |
|
|
|
12 |
A' |
938 |
906 |
3.66 |
|
|
|
13 |
A' |
871 |
841 |
3.87 |
|
|
|
14 |
A' |
870 |
840 |
10.58 |
|
|
|
15 |
A" |
3057 |
2950 |
0.79 |
|
|
|
16 |
A" |
1157 |
1117 |
0.44 |
|
|
|
17 |
A" |
1001 |
966 |
15.68 |
|
|
|
18 |
A" |
962 |
928 |
1.54 |
|
|
|
19 |
A" |
745 |
719 |
5.66 |
|
|
|
20 |
A" |
561 |
541 |
20.05 |
|
|
|
21 |
A" |
363 |
350 |
5.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15194.9 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 14666.1 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 TPSSh/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.464 |
|
|
|
2 |
C |
-0.058 |
|
|
|
3 |
N |
-0.547 |
|
|
|
4 |
C |
0.317 |
|
|
|
5 |
C |
-0.171 |
|
|
|
6 |
H |
0.355 |
|
|
|
7 |
H |
0.121 |
|
|
|
8 |
H |
0.121 |
|
|
|
9 |
H |
0.326 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.035 |
-2.083 |
0.000 |
2.083 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.744 |
-0.261 |
0.000 |
y |
-0.261 |
8.308 |
0.000 |
z |
0.000 |
0.000 |
4.989 |
<r2> (average value of r
2) Å
2
<r2> |
81.533 |
(<r2>)1/2 |
9.030 |