Vibrational Frequencies calculated at B3LYP/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' |
3524 |
3400 |
0.22 |
|
|
|
| 2 |
A' |
3100 |
2992 |
34.59 |
|
|
|
| 3 |
A' |
3050 |
2943 |
51.19 |
|
|
|
| 4 |
A' |
2934 |
2831 |
139.22 |
|
|
|
| 5 |
A' |
1519 |
1466 |
0.93 |
|
|
|
| 6 |
A' |
1496 |
1444 |
8.34 |
|
|
|
| 7 |
A' |
1471 |
1420 |
0.73 |
|
|
|
| 8 |
A' |
1274 |
1229 |
0.13 |
|
|
|
| 9 |
A' |
1192 |
1150 |
7.75 |
|
|
|
| 10 |
A' |
950 |
917 |
1.59 |
|
|
|
| 11 |
A' |
776 |
749 |
108.33 |
|
|
|
| 12 |
A' |
382 |
368 |
5.79 |
|
|
|
| 13 |
A' |
263 |
254 |
2.17 |
|
|
|
| 14 |
A" |
3099 |
2991 |
26.52 |
|
|
|
| 15 |
A" |
3049 |
2943 |
24.31 |
|
|
|
| 16 |
A" |
2928 |
2826 |
44.45 |
|
|
|
| 17 |
A" |
1519 |
1466 |
9.83 |
|
|
|
| 18 |
A" |
1486 |
1434 |
2.40 |
|
|
|
| 19 |
A" |
1476 |
1424 |
6.47 |
|
|
|
| 20 |
A" |
1443 |
1392 |
4.48 |
|
|
|
| 21 |
A" |
1175 |
1134 |
31.58 |
|
|
|
| 22 |
A" |
1103 |
1064 |
0.13 |
|
|
|
| 23 |
A" |
1037 |
1001 |
8.63 |
|
|
|
| 24 |
A" |
237 |
229 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20241.4 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 19533.0 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 B3LYP/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.259 |
|
|
|
| 2 |
H |
0.217 |
|
|
|
| 3 |
C |
-0.303 |
|
|
|
| 4 |
C |
-0.303 |
|
|
|
| 5 |
H |
0.089 |
|
|
|
| 6 |
H |
0.089 |
|
|
|
| 7 |
H |
0.120 |
|
|
|
| 8 |
H |
0.120 |
|
|
|
| 9 |
H |
0.115 |
|
|
|
| 10 |
H |
0.115 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.855 |
-0.271 |
0.000 |
0.897 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.510 |
-1.951 |
0.000 |
| y |
-1.951 |
-20.958 |
0.000 |
| z |
0.000 |
0.000 |
-19.701 |
|
| Traceless |
| | x | y | z |
| x |
-0.180 |
-1.951 |
0.000 |
| y |
-1.951 |
-0.853 |
0.000 |
| z |
0.000 |
0.000 |
1.033 |
|
| Polar |
| 3z2-r2 | 2.066 |
| x2-y2 | 0.449 |
| xy | -1.951 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.220 |
-0.128 |
0.000 |
| y |
-0.128 |
4.449 |
0.000 |
| z |
0.000 |
0.000 |
5.341 |
<r2> (average value of r
2) Å
2
| <r2> |
57.204 |
| (<r2>)1/2 |
7.563 |