Vibrational Frequencies calculated at B2PLYP/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' |
3526 |
3347 |
0.81 |
|
|
|
| 2 |
A' |
3159 |
2999 |
40.40 |
|
|
|
| 3 |
A' |
3109 |
2951 |
54.24 |
|
|
|
| 4 |
A' |
2990 |
2838 |
143.56 |
|
|
|
| 5 |
A' |
1569 |
1489 |
0.76 |
|
|
|
| 6 |
A' |
1547 |
1468 |
9.28 |
|
|
|
| 7 |
A' |
1514 |
1437 |
0.69 |
|
|
|
| 8 |
A' |
1301 |
1235 |
0.53 |
|
|
|
| 9 |
A' |
1220 |
1158 |
7.87 |
|
|
|
| 10 |
A' |
966 |
917 |
0.99 |
|
|
|
| 11 |
A' |
818 |
776 |
125.38 |
|
|
|
| 12 |
A' |
393 |
373 |
5.72 |
|
|
|
| 13 |
A' |
279 |
265 |
2.83 |
|
|
|
| 14 |
A" |
3158 |
2998 |
25.28 |
|
|
|
| 15 |
A" |
3109 |
2951 |
25.55 |
|
|
|
| 16 |
A" |
2985 |
2833 |
41.98 |
|
|
|
| 17 |
A" |
1564 |
1484 |
10.64 |
|
|
|
| 18 |
A" |
1533 |
1455 |
5.84 |
|
|
|
| 19 |
A" |
1519 |
1442 |
6.51 |
|
|
|
| 20 |
A" |
1484 |
1408 |
2.56 |
|
|
|
| 21 |
A" |
1199 |
1138 |
31.68 |
|
|
|
| 22 |
A" |
1125 |
1068 |
0.15 |
|
|
|
| 23 |
A" |
1056 |
1003 |
9.62 |
|
|
|
| 24 |
A" |
248 |
235 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20684.7 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 19634.0 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 B2PLYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.554 |
|
|
|
| 2 |
H |
0.304 |
|
|
|
| 3 |
C |
-0.308 |
|
|
|
| 4 |
C |
-0.308 |
|
|
|
| 5 |
H |
0.122 |
|
|
|
| 6 |
H |
0.122 |
|
|
|
| 7 |
H |
0.156 |
|
|
|
| 8 |
H |
0.156 |
|
|
|
| 9 |
H |
0.155 |
|
|
|
| 10 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.997 |
-0.423 |
0.000 |
1.083 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.694 |
-2.147 |
0.000 |
| y |
-2.147 |
-21.293 |
0.000 |
| z |
0.000 |
0.000 |
-19.623 |
|
| Traceless |
| | x | y | z |
| x |
-0.236 |
-2.147 |
0.000 |
| y |
-2.147 |
-1.135 |
0.000 |
| z |
0.000 |
0.000 |
1.371 |
|
| Polar |
| 3z2-r2 | 2.741 |
| x2-y2 | 0.600 |
| xy | -2.147 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.994 |
-0.148 |
0.000 |
| y |
-0.148 |
4.200 |
0.000 |
| z |
0.000 |
0.000 |
4.940 |
<r2> (average value of r
2) Å
2
| <r2> |
57.119 |
| (<r2>)1/2 |
7.558 |