Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ
| 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' |
3523 |
3406 |
0.02 |
|
|
|
| 2 |
A' |
3088 |
2985 |
35.65 |
|
|
|
| 3 |
A' |
3041 |
2940 |
51.64 |
|
|
|
| 4 |
A' |
2925 |
2828 |
165.15 |
|
|
|
| 5 |
A' |
1518 |
1468 |
2.03 |
|
|
|
| 6 |
A' |
1495 |
1446 |
10.44 |
|
|
|
| 7 |
A' |
1470 |
1421 |
0.84 |
|
|
|
| 8 |
A' |
1268 |
1226 |
0.08 |
|
|
|
| 9 |
A' |
1187 |
1148 |
8.25 |
|
|
|
| 10 |
A' |
939 |
908 |
2.75 |
|
|
|
| 11 |
A' |
765 |
740 |
112.19 |
|
|
|
| 12 |
A' |
381 |
369 |
5.97 |
|
|
|
| 13 |
A' |
259 |
250 |
2.48 |
|
|
|
| 14 |
A" |
3088 |
2985 |
27.90 |
|
|
|
| 15 |
A" |
3041 |
2940 |
24.75 |
|
|
|
| 16 |
A" |
2921 |
2823 |
47.26 |
|
|
|
| 17 |
A" |
1518 |
1468 |
12.28 |
|
|
|
| 18 |
A" |
1488 |
1438 |
2.88 |
|
|
|
| 19 |
A" |
1477 |
1428 |
5.42 |
|
|
|
| 20 |
A" |
1443 |
1395 |
2.51 |
|
|
|
| 21 |
A" |
1166 |
1127 |
32.30 |
|
|
|
| 22 |
A" |
1101 |
1064 |
0.00 |
|
|
|
| 23 |
A" |
1035 |
1001 |
8.80 |
|
|
|
| 24 |
A" |
230 |
223 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20184.2 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 19512.1 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 B3LYPultrafine/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.212 |
|
|
|
| 2 |
H |
0.109 |
|
|
|
| 3 |
C |
-0.181 |
|
|
|
| 4 |
C |
-0.181 |
|
|
|
| 5 |
H |
0.049 |
|
|
|
| 6 |
H |
0.049 |
|
|
|
| 7 |
H |
0.090 |
|
|
|
| 8 |
H |
0.090 |
|
|
|
| 9 |
H |
0.093 |
|
|
|
| 10 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.853 |
-0.275 |
0.000 |
0.896 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.031 |
-2.049 |
-0.002 |
| y |
-2.049 |
-21.476 |
0.001 |
| z |
-0.002 |
0.001 |
-20.002 |
|
| Traceless |
| | x | y | z |
| x |
-0.292 |
-2.049 |
-0.002 |
| y |
-2.049 |
-0.960 |
0.001 |
| z |
-0.002 |
0.001 |
1.252 |
|
| Polar |
| 3z2-r2 | 2.504 |
| x2-y2 | 0.445 |
| xy | -2.049 |
| xz | -0.002 |
| yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.786 |
-0.026 |
0.001 |
| y |
-0.026 |
5.054 |
-0.001 |
| z |
0.001 |
-0.001 |
5.968 |
<r2> (average value of r
2) Å
2
| <r2> |
57.450 |
| (<r2>)1/2 |
7.580 |