Vibrational Frequencies calculated at PBE1PBE/STO-3G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3536 |
3119 |
0.39 |
|
|
|
| 2 |
A1 |
3332 |
2939 |
0.56 |
|
|
|
| 3 |
A1 |
1653 |
1458 |
0.30 |
|
|
|
| 4 |
A1 |
1624 |
1433 |
0.51 |
|
|
|
| 5 |
A1 |
1521 |
1342 |
16.26 |
|
|
|
| 6 |
A1 |
1145 |
1010 |
6.42 |
|
|
|
| 7 |
A1 |
933 |
823 |
1.23 |
|
|
|
| 8 |
A1 |
375 |
331 |
0.12 |
|
|
|
| 9 |
A2 |
3508 |
3095 |
0.00 |
|
|
|
| 10 |
A2 |
1660 |
1465 |
0.00 |
|
|
|
| 11 |
A2 |
1130 |
997 |
0.00 |
|
|
|
| 12 |
A2 |
454 |
400 |
0.00 |
|
|
|
| 13 |
A2 |
113 |
100 |
0.00 |
|
|
|
| 14 |
B1 |
3504 |
3091 |
0.11 |
|
|
|
| 15 |
B1 |
1677 |
1479 |
17.37 |
|
|
|
| 16 |
B1 |
1002 |
884 |
0.70 |
|
|
|
| 17 |
B1 |
228 |
201 |
0.05 |
|
|
|
| 18 |
B2 |
3536 |
3119 |
0.00 |
|
|
|
| 19 |
B2 |
3332 |
2939 |
2.61 |
|
|
|
| 20 |
B2 |
1642 |
1449 |
7.26 |
|
|
|
| 21 |
B2 |
1512 |
1333 |
5.11 |
|
|
|
| 22 |
B2 |
1223 |
1079 |
10.97 |
|
|
|
| 23 |
B2 |
1009 |
890 |
11.18 |
|
|
|
| 24 |
B2 |
633 |
558 |
0.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20140.1 cm
-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 17765.6 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 PBE1PBE/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.096 |
|
|
|
| 2 |
N |
-0.096 |
|
|
|
| 3 |
C |
-0.192 |
|
|
|
| 4 |
C |
-0.192 |
|
|
|
| 5 |
H |
0.101 |
|
|
|
| 6 |
H |
0.101 |
|
|
|
| 7 |
H |
0.094 |
|
|
|
| 8 |
H |
0.094 |
|
|
|
| 9 |
H |
0.094 |
|
|
|
| 10 |
H |
0.094 |
|
|
|
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 |
-3.054 |
3.054 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.655 |
0.000 |
0.000 |
| y |
0.000 |
-22.668 |
0.000 |
| z |
0.000 |
0.000 |
-26.565 |
|
| Traceless |
| | x | y | z |
| x |
1.962 |
0.000 |
0.000 |
| y |
0.000 |
1.942 |
0.000 |
| z |
0.000 |
0.000 |
-3.904 |
|
| Polar |
| 3z2-r2 | -7.808 |
| x2-y2 | 0.013 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.951 |
0.000 |
0.000 |
| y |
0.000 |
4.316 |
0.000 |
| z |
0.000 |
0.000 |
2.369 |
<r2> (average value of r
2) Å
2
| <r2> |
81.686 |
| (<r2>)1/2 |
9.038 |