Vibrational Frequencies calculated at B3LYP/CEP-121G*
| 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' |
3483 |
3377 |
3.32 |
|
|
|
| 2 |
A' |
3085 |
2990 |
61.16 |
|
|
|
| 3 |
A' |
3040 |
2947 |
68.37 |
|
|
|
| 4 |
A' |
2919 |
2829 |
204.34 |
|
|
|
| 5 |
A' |
1524 |
1477 |
1.55 |
|
|
|
| 6 |
A' |
1504 |
1458 |
9.75 |
|
|
|
| 7 |
A' |
1475 |
1429 |
1.26 |
|
|
|
| 8 |
A' |
1264 |
1225 |
0.58 |
|
|
|
| 9 |
A' |
1181 |
1145 |
9.05 |
|
|
|
| 10 |
A' |
930 |
902 |
1.56 |
|
|
|
| 11 |
A' |
795 |
771 |
131.69 |
|
|
|
| 12 |
A' |
381 |
369 |
5.46 |
|
|
|
| 13 |
A' |
269 |
261 |
2.97 |
|
|
|
| 14 |
A" |
3084 |
2990 |
37.09 |
|
|
|
| 15 |
A" |
3039 |
2946 |
39.36 |
|
|
|
| 16 |
A" |
2911 |
2822 |
54.21 |
|
|
|
| 17 |
A" |
1523 |
1476 |
13.37 |
|
|
|
| 18 |
A" |
1491 |
1446 |
5.02 |
|
|
|
| 19 |
A" |
1480 |
1435 |
6.88 |
|
|
|
| 20 |
A" |
1444 |
1400 |
2.44 |
|
|
|
| 21 |
A" |
1154 |
1118 |
33.52 |
|
|
|
| 22 |
A" |
1090 |
1057 |
0.00 |
|
|
|
| 23 |
A" |
1028 |
997 |
9.73 |
|
|
|
| 24 |
A" |
236 |
229 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20164.0 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 19547.0 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/CEP-121G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.325 |
|
|
|
| 2 |
H |
0.285 |
|
|
|
| 3 |
C |
-0.448 |
|
|
|
| 4 |
C |
-0.448 |
|
|
|
| 5 |
H |
0.130 |
|
|
|
| 6 |
H |
0.130 |
|
|
|
| 7 |
H |
0.166 |
|
|
|
| 8 |
H |
0.166 |
|
|
|
| 9 |
H |
0.172 |
|
|
|
| 10 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.019 |
-0.395 |
0.000 |
1.093 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.961 |
-2.299 |
0.000 |
| y |
-2.299 |
-21.691 |
0.000 |
| z |
0.000 |
0.000 |
-19.897 |
|
| Traceless |
| | x | y | z |
| x |
-0.167 |
-2.299 |
0.000 |
| y |
-2.299 |
-1.262 |
0.000 |
| z |
0.000 |
0.000 |
1.429 |
|
| Polar |
| 3z2-r2 | 2.858 |
| x2-y2 | 0.730 |
| xy | -2.299 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.623 |
-0.056 |
0.000 |
| y |
-0.056 |
4.844 |
0.000 |
| z |
0.000 |
0.000 |
5.615 |
<r2> (average value of r
2) Å
2
| <r2> |
51.185 |
| (<r2>)1/2 |
7.154 |