Vibrational Frequencies calculated at BLYP/6-31G
| 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 |
3407 |
3382 |
1.48 |
|
|
|
| 2 |
A |
3044 |
3021 |
3.74 |
|
|
|
| 3 |
A |
2992 |
2969 |
3.07 |
|
|
|
| 4 |
A |
2893 |
2871 |
169.60 |
|
|
|
| 5 |
A |
1522 |
1511 |
2.86 |
|
|
|
| 6 |
A |
1514 |
1502 |
0.34 |
|
|
|
| 7 |
A |
1492 |
1480 |
0.30 |
|
|
|
| 8 |
A |
1449 |
1438 |
0.41 |
|
|
|
| 9 |
A |
1220 |
1211 |
11.29 |
|
|
|
| 10 |
A |
1119 |
1110 |
4.70 |
|
|
|
| 11 |
A |
1056 |
1048 |
5.59 |
|
|
|
| 12 |
A |
909 |
902 |
23.46 |
|
|
|
| 13 |
A |
573 |
568 |
185.01 |
|
|
|
| 14 |
A |
341 |
338 |
14.45 |
|
|
|
| 15 |
A |
260 |
258 |
3.81 |
|
|
|
| 16 |
A |
168 |
167 |
0.23 |
|
|
|
| 17 |
B |
3424 |
3398 |
5.60 |
|
|
|
| 18 |
B |
3044 |
3021 |
65.54 |
|
|
|
| 19 |
B |
2993 |
2971 |
96.10 |
|
|
|
| 20 |
B |
2874 |
2853 |
15.35 |
|
|
|
| 21 |
B |
1524 |
1513 |
11.00 |
|
|
|
| 22 |
B |
1479 |
1468 |
15.40 |
|
|
|
| 23 |
B |
1446 |
1435 |
1.82 |
|
|
|
| 24 |
B |
1433 |
1422 |
0.74 |
|
|
|
| 25 |
B |
1145 |
1136 |
7.70 |
|
|
|
| 26 |
B |
1110 |
1101 |
12.50 |
|
|
|
| 27 |
B |
964 |
957 |
0.64 |
|
|
|
| 28 |
B |
610 |
606 |
40.62 |
|
|
|
| 29 |
B |
472 |
468 |
10.80 |
|
|
|
| 30 |
B |
210 |
208 |
2.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23342.5 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 23165.0 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 BLYP/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.405 |
|
|
|
| 2 |
N |
-0.405 |
|
|
|
| 3 |
C |
-0.231 |
|
|
|
| 4 |
C |
-0.231 |
|
|
|
| 5 |
H |
0.274 |
|
|
|
| 6 |
H |
0.274 |
|
|
|
| 7 |
H |
0.128 |
|
|
|
| 8 |
H |
0.105 |
|
|
|
| 9 |
H |
0.129 |
|
|
|
| 10 |
H |
0.128 |
|
|
|
| 11 |
H |
0.105 |
|
|
|
| 12 |
H |
0.129 |
|
|
|
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 |
1.455 |
1.455 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.041 |
-1.992 |
0.000 |
| y |
-1.992 |
-25.594 |
0.000 |
| z |
0.000 |
0.000 |
-29.466 |
|
| Traceless |
| | x | y | z |
| x |
3.489 |
-1.992 |
0.000 |
| y |
-1.992 |
1.159 |
0.000 |
| z |
0.000 |
0.000 |
-4.649 |
|
| Polar |
| 3z2-r2 | -9.297 |
| x2-y2 | 1.554 |
| xy | -1.992 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.075 |
-0.287 |
0.000 |
| y |
-0.287 |
6.768 |
0.000 |
| z |
0.000 |
0.000 |
5.110 |
<r2> (average value of r
2) Å
2
| <r2> |
96.106 |
| (<r2>)1/2 |
9.803 |