Vibrational Frequencies calculated at LSDA/aug-cc-pVDZ
| 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 |
3423 |
3384 |
1.80 |
|
|
|
| 2 |
A |
3059 |
3024 |
1.12 |
|
|
|
| 3 |
A |
2994 |
2960 |
2.05 |
|
|
|
| 4 |
A |
2903 |
2870 |
126.55 |
|
|
|
| 5 |
A |
1466 |
1450 |
2.40 |
|
|
|
| 6 |
A |
1414 |
1398 |
1.72 |
|
|
|
| 7 |
A |
1384 |
1369 |
0.63 |
|
|
|
| 8 |
A |
1347 |
1332 |
0.67 |
|
|
|
| 9 |
A |
1233 |
1219 |
9.68 |
|
|
|
| 10 |
A |
1146 |
1133 |
0.88 |
|
|
|
| 11 |
A |
1079 |
1067 |
0.19 |
|
|
|
| 12 |
A |
918 |
908 |
1.50 |
|
|
|
| 13 |
A |
692 |
684 |
159.38 |
|
|
|
| 14 |
A |
339 |
335 |
12.85 |
|
|
|
| 15 |
A |
285 |
282 |
0.13 |
|
|
|
| 16 |
A |
184 |
182 |
0.09 |
|
|
|
| 17 |
B |
3440 |
3401 |
3.81 |
|
|
|
| 18 |
B |
3059 |
3024 |
28.10 |
|
|
|
| 19 |
B |
2995 |
2962 |
45.62 |
|
|
|
| 20 |
B |
2889 |
2856 |
9.16 |
|
|
|
| 21 |
B |
1427 |
1411 |
13.26 |
|
|
|
| 22 |
B |
1383 |
1368 |
11.34 |
|
|
|
| 23 |
B |
1369 |
1354 |
11.12 |
|
|
|
| 24 |
B |
1336 |
1320 |
4.73 |
|
|
|
| 25 |
B |
1142 |
1129 |
5.86 |
|
|
|
| 26 |
B |
1082 |
1070 |
3.86 |
|
|
|
| 27 |
B |
1014 |
1002 |
3.90 |
|
|
|
| 28 |
B |
675 |
667 |
41.75 |
|
|
|
| 29 |
B |
500 |
494 |
3.74 |
|
|
|
| 30 |
B |
211 |
209 |
1.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23193.6 cm
-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 22931.5 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 LSDA/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.004 |
|
|
|
| 2 |
N |
-0.004 |
|
|
|
| 3 |
C |
0.845 |
|
|
|
| 4 |
C |
0.845 |
|
|
|
| 5 |
H |
-0.070 |
|
|
|
| 6 |
H |
-0.070 |
|
|
|
| 7 |
H |
-0.332 |
|
|
|
| 8 |
H |
-0.186 |
|
|
|
| 9 |
H |
-0.254 |
|
|
|
| 10 |
H |
-0.332 |
|
|
|
| 11 |
H |
-0.186 |
|
|
|
| 12 |
H |
-0.254 |
|
|
|
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 |
1.330 |
1.330 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.795 |
-1.743 |
0.000 |
| y |
-1.743 |
-26.507 |
0.000 |
| z |
0.000 |
0.000 |
-30.348 |
|
| Traceless |
| | x | y | z |
| x |
3.633 |
-1.743 |
0.000 |
| y |
-1.743 |
1.064 |
0.000 |
| z |
0.000 |
0.000 |
-4.697 |
|
| Polar |
| 3z2-r2 | -9.393 |
| x2-y2 | 1.712 |
| xy | -1.743 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.728 |
-0.142 |
0.000 |
| y |
-0.142 |
8.527 |
0.000 |
| z |
0.000 |
0.000 |
7.387 |
<r2> (average value of r
2) Å
2
| <r2> |
90.590 |
| (<r2>)1/2 |
9.518 |