Vibrational Frequencies calculated at HF/TZVP
| 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 |
3207 |
2914 |
55.21 |
|
|
|
| 2 |
A1 |
3085 |
2803 |
216.59 |
|
|
|
| 3 |
A1 |
1627 |
1478 |
19.88 |
|
|
|
| 4 |
A1 |
1616 |
1468 |
0.88 |
|
|
|
| 5 |
A1 |
1322 |
1201 |
27.07 |
|
|
|
| 6 |
A1 |
894 |
812 |
21.53 |
|
|
|
| 7 |
A1 |
388 |
352 |
11.39 |
|
|
|
| 8 |
A2 |
3234 |
2939 |
0.00 |
|
|
|
| 9 |
A2 |
1614 |
1466 |
0.00 |
|
|
|
| 10 |
A2 |
1161 |
1055 |
0.00 |
|
|
|
| 11 |
A2 |
248 |
225 |
0.00 |
|
|
|
| 12 |
E |
3243 |
2946 |
72.54 |
|
|
|
| 12 |
E |
3243 |
2946 |
72.54 |
|
|
|
| 13 |
E |
3198 |
2906 |
43.20 |
|
|
|
| 13 |
E |
3198 |
2906 |
43.20 |
|
|
|
| 14 |
E |
3069 |
2789 |
39.55 |
|
|
|
| 14 |
E |
3069 |
2789 |
39.55 |
|
|
|
| 15 |
E |
1635 |
1485 |
9.54 |
|
|
|
| 15 |
E |
1635 |
1485 |
9.54 |
|
|
|
| 16 |
E |
1606 |
1459 |
6.20 |
|
|
|
| 16 |
E |
1606 |
1459 |
6.20 |
|
|
|
| 17 |
E |
1570 |
1427 |
3.87 |
|
|
|
| 17 |
E |
1570 |
1427 |
3.87 |
|
|
|
| 18 |
E |
1430 |
1299 |
18.70 |
|
|
|
| 18 |
E |
1430 |
1299 |
18.70 |
|
|
|
| 19 |
E |
1214 |
1103 |
9.28 |
|
|
|
| 19 |
E |
1214 |
1103 |
9.28 |
|
|
|
| 20 |
E |
1140 |
1036 |
24.89 |
|
|
|
| 20 |
E |
1140 |
1036 |
24.89 |
|
|
|
| 21 |
E |
454 |
412 |
0.01 |
|
|
|
| 21 |
E |
454 |
412 |
0.01 |
|
|
|
| 22 |
E |
281 |
256 |
0.58 |
|
|
|
| 22 |
E |
281 |
256 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28035.5 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 25473.1 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 HF/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.198 |
|
|
|
| 2 |
C |
-0.163 |
|
|
|
| 3 |
C |
-0.163 |
|
|
|
| 4 |
C |
-0.163 |
|
|
|
| 5 |
H |
0.055 |
|
|
|
| 6 |
H |
0.055 |
|
|
|
| 7 |
H |
0.055 |
|
|
|
| 8 |
H |
0.087 |
|
|
|
| 9 |
H |
0.087 |
|
|
|
| 10 |
H |
0.087 |
|
|
|
| 11 |
H |
0.087 |
|
|
|
| 12 |
H |
0.087 |
|
|
|
| 13 |
H |
0.087 |
|
|
|
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 |
-0.713 |
0.713 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.343 |
0.000 |
0.000 |
| y |
0.000 |
-26.343 |
0.000 |
| z |
0.000 |
0.000 |
-29.834 |
|
| Traceless |
| | x | y | z |
| x |
1.746 |
0.000 |
0.000 |
| y |
0.000 |
1.746 |
0.000 |
| z |
0.000 |
0.000 |
-3.491 |
|
| Polar |
| 3z2-r2 | -6.983 |
| x2-y2 | 0.000 |
| 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 |
6.612 |
0.000 |
0.000 |
| y |
0.000 |
6.612 |
0.000 |
| z |
0.000 |
0.000 |
5.906 |
<r2> (average value of r
2) Å
2
| <r2> |
89.814 |
| (<r2>)1/2 |
9.477 |