Vibrational Frequencies calculated at TPSSh/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 |
3488 |
3377 |
0.00 |
|
|
|
| 2 |
A |
3089 |
2991 |
2.58 |
|
|
|
| 3 |
A |
3047 |
2950 |
4.05 |
|
|
|
| 4 |
A |
2972 |
2878 |
127.17 |
|
|
|
| 5 |
A |
1541 |
1492 |
1.24 |
|
|
|
| 6 |
A |
1524 |
1475 |
0.73 |
|
|
|
| 7 |
A |
1495 |
1448 |
0.01 |
|
|
|
| 8 |
A |
1448 |
1402 |
0.00 |
|
|
|
| 9 |
A |
1249 |
1210 |
11.55 |
|
|
|
| 10 |
A |
1134 |
1098 |
0.03 |
|
|
|
| 11 |
A |
1101 |
1066 |
3.44 |
|
|
|
| 12 |
A |
930 |
900 |
20.17 |
|
|
|
| 13 |
A |
715 |
692 |
125.54 |
|
|
|
| 14 |
A |
322 |
311 |
8.37 |
|
|
|
| 15 |
A |
288 |
279 |
0.10 |
|
|
|
| 16 |
A |
171 |
166 |
0.42 |
|
|
|
| 17 |
B |
3507 |
3395 |
1.15 |
|
|
|
| 18 |
B |
3089 |
2991 |
58.94 |
|
|
|
| 19 |
B |
3047 |
2951 |
73.70 |
|
|
|
| 20 |
B |
2956 |
2863 |
9.42 |
|
|
|
| 21 |
B |
1525 |
1476 |
10.92 |
|
|
|
| 22 |
B |
1489 |
1442 |
12.71 |
|
|
|
| 23 |
B |
1448 |
1402 |
0.25 |
|
|
|
| 24 |
B |
1432 |
1386 |
0.60 |
|
|
|
| 25 |
B |
1166 |
1129 |
2.82 |
|
|
|
| 26 |
B |
1127 |
1091 |
17.75 |
|
|
|
| 27 |
B |
1002 |
970 |
0.06 |
|
|
|
| 28 |
B |
764 |
740 |
30.68 |
|
|
|
| 29 |
B |
491 |
475 |
2.25 |
|
|
|
| 30 |
B |
214 |
207 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23884.3 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 23127.2 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.177 |
|
|
|
| 2 |
N |
-0.177 |
|
|
|
| 3 |
C |
-0.118 |
|
|
|
| 4 |
C |
-0.118 |
|
|
|
| 5 |
H |
0.114 |
|
|
|
| 6 |
H |
0.114 |
|
|
|
| 7 |
H |
0.072 |
|
|
|
| 8 |
H |
0.043 |
|
|
|
| 9 |
H |
0.067 |
|
|
|
| 10 |
H |
0.072 |
|
|
|
| 11 |
H |
0.043 |
|
|
|
| 12 |
H |
0.067 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.418 |
1.418 |
| 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 |
5.852 |
-0.141 |
0.000 |
| y |
-0.141 |
7.551 |
0.000 |
| z |
0.000 |
0.000 |
6.095 |
<r2> (average value of r
2) Å
2
| <r2> |
91.940 |
| (<r2>)1/2 |
9.589 |