Vibrational Frequencies calculated at HF/aug-cc-pVQZ
| 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 |
3767 |
3422 |
1.64 |
|
|
|
| 2 |
A |
3225 |
2930 |
3.59 |
|
|
|
| 3 |
A |
3189 |
2897 |
6.43 |
|
|
|
| 4 |
A |
3135 |
2848 |
122.18 |
|
|
|
| 5 |
A |
1690 |
1535 |
1.44 |
|
|
|
| 6 |
A |
1640 |
1490 |
0.35 |
|
|
|
| 7 |
A |
1613 |
1465 |
0.01 |
|
|
|
| 8 |
A |
1578 |
1433 |
0.59 |
|
|
|
| 9 |
A |
1382 |
1255 |
13.20 |
|
|
|
| 10 |
A |
1267 |
1151 |
0.02 |
|
|
|
| 11 |
A |
1238 |
1124 |
3.05 |
|
|
|
| 12 |
A |
993 |
902 |
9.74 |
|
|
|
| 13 |
A |
811 |
737 |
158.23 |
|
|
|
| 14 |
A |
364 |
330 |
9.70 |
|
|
|
| 15 |
A |
318 |
289 |
0.34 |
|
|
|
| 16 |
A |
185 |
168 |
0.42 |
|
|
|
| 17 |
B |
3785 |
3439 |
4.50 |
|
|
|
| 18 |
B |
3224 |
2929 |
82.17 |
|
|
|
| 19 |
B |
3188 |
2896 |
92.35 |
|
|
|
| 20 |
B |
3118 |
2833 |
8.19 |
|
|
|
| 21 |
B |
1640 |
1490 |
13.72 |
|
|
|
| 22 |
B |
1607 |
1460 |
14.32 |
|
|
|
| 23 |
B |
1594 |
1448 |
0.18 |
|
|
|
| 24 |
B |
1565 |
1421 |
0.38 |
|
|
|
| 25 |
B |
1286 |
1168 |
3.06 |
|
|
|
| 26 |
B |
1229 |
1116 |
20.88 |
|
|
|
| 27 |
B |
1111 |
1010 |
1.08 |
|
|
|
| 28 |
B |
800 |
727 |
33.10 |
|
|
|
| 29 |
B |
551 |
500 |
3.28 |
|
|
|
| 30 |
B |
231 |
210 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25660.6 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 23312.7 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/aug-cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.302 |
|
|
|
| 2 |
N |
-0.302 |
|
|
|
| 3 |
C |
-0.810 |
|
|
|
| 4 |
C |
-0.810 |
|
|
|
| 5 |
H |
0.230 |
|
|
|
| 6 |
H |
0.230 |
|
|
|
| 7 |
H |
0.368 |
|
|
|
| 8 |
H |
0.246 |
|
|
|
| 9 |
H |
0.268 |
|
|
|
| 10 |
H |
0.368 |
|
|
|
| 11 |
H |
0.246 |
|
|
|
| 12 |
H |
0.268 |
|
|
|
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 |
1.557 |
1.557 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.006 |
-1.689 |
0.000 |
| y |
-1.689 |
-26.049 |
0.000 |
| z |
0.000 |
0.000 |
-29.753 |
|
| Traceless |
| | x | y | z |
| x |
3.895 |
-1.689 |
0.000 |
| y |
-1.689 |
0.831 |
0.000 |
| z |
0.000 |
0.000 |
-4.725 |
|
| Polar |
| 3z2-r2 | -9.451 |
| x2-y2 | 2.043 |
| xy | -1.689 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.734 |
-0.087 |
0.000 |
| y |
-0.087 |
7.143 |
0.000 |
| z |
0.000 |
0.000 |
6.113 |
<r2> (average value of r
2) Å
2
| <r2> |
91.076 |
| (<r2>)1/2 |
9.543 |