Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
| 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' |
3398 |
3379 |
1.70 |
|
|
|
| 2 |
A' |
3021 |
3005 |
35.80 |
|
|
|
| 3 |
A' |
2971 |
2955 |
50.64 |
|
|
|
| 4 |
A' |
2844 |
2829 |
156.85 |
|
|
|
| 5 |
A' |
1481 |
1473 |
0.45 |
|
|
|
| 6 |
A' |
1457 |
1449 |
6.92 |
|
|
|
| 7 |
A' |
1432 |
1424 |
0.43 |
|
|
|
| 8 |
A' |
1239 |
1233 |
0.24 |
|
|
|
| 9 |
A' |
1157 |
1151 |
6.45 |
|
|
|
| 10 |
A' |
919 |
914 |
0.16 |
|
|
|
| 11 |
A' |
755 |
751 |
103.43 |
|
|
|
| 12 |
A' |
372 |
370 |
5.20 |
|
|
|
| 13 |
A' |
259 |
257 |
2.01 |
|
|
|
| 14 |
A" |
3020 |
3004 |
28.37 |
|
|
|
| 15 |
A" |
2970 |
2954 |
27.02 |
|
|
|
| 16 |
A" |
2837 |
2822 |
47.90 |
|
|
|
| 17 |
A" |
1479 |
1471 |
7.46 |
|
|
|
| 18 |
A" |
1446 |
1438 |
4.45 |
|
|
|
| 19 |
A" |
1436 |
1428 |
4.24 |
|
|
|
| 20 |
A" |
1404 |
1396 |
7.00 |
|
|
|
| 21 |
A" |
1121 |
1114 |
29.65 |
|
|
|
| 22 |
A" |
1068 |
1063 |
0.01 |
|
|
|
| 23 |
A" |
1009 |
1003 |
9.96 |
|
|
|
| 24 |
A" |
238 |
236 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19666.8 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 19558.6 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(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.202 |
|
|
|
| 2 |
H |
0.197 |
|
|
|
| 3 |
C |
-0.280 |
|
|
|
| 4 |
C |
-0.280 |
|
|
|
| 5 |
H |
0.076 |
|
|
|
| 6 |
H |
0.076 |
|
|
|
| 7 |
H |
0.107 |
|
|
|
| 8 |
H |
0.107 |
|
|
|
| 9 |
H |
0.100 |
|
|
|
| 10 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.823 |
-0.251 |
0.000 |
0.861 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.611 |
-1.927 |
0.000 |
| y |
-1.927 |
-21.146 |
0.000 |
| z |
0.000 |
0.000 |
-19.875 |
|
| Traceless |
| | x | y | z |
| x |
-0.100 |
-1.927 |
0.000 |
| y |
-1.927 |
-0.903 |
0.000 |
| z |
0.000 |
0.000 |
1.004 |
|
| Polar |
| 3z2-r2 | 2.007 |
| x2-y2 | 0.535 |
| xy | -1.927 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.331 |
-0.130 |
0.000 |
| y |
-0.130 |
4.587 |
0.000 |
| z |
0.000 |
0.000 |
5.570 |
<r2> (average value of r
2) Å
2
| <r2> |
58.001 |
| (<r2>)1/2 |
7.616 |