Vibrational Frequencies calculated at B3LYP/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3073 |
2966 |
45.82 |
|
|
|
| 2 |
A1 |
2936 |
2833 |
176.29 |
|
|
|
| 3 |
A1 |
1568 |
1513 |
25.88 |
|
|
|
| 4 |
A1 |
1518 |
1465 |
0.12 |
|
|
|
| 5 |
A1 |
1215 |
1172 |
5.70 |
|
|
|
| 6 |
A1 |
788 |
761 |
17.07 |
|
|
|
| 7 |
A1 |
327 |
315 |
13.87 |
|
|
|
| 8 |
A2 |
3110 |
3000 |
0.00 |
|
|
|
| 9 |
A2 |
1562 |
1507 |
0.00 |
|
|
|
| 10 |
A2 |
1080 |
1042 |
0.00 |
|
|
|
| 11 |
A2 |
284 |
274 |
0.00 |
|
|
|
| 12 |
E |
3116 |
3006 |
43.36 |
|
|
|
| 12 |
E |
3116 |
3006 |
43.36 |
|
|
|
| 13 |
E |
3068 |
2960 |
28.02 |
|
|
|
| 13 |
E |
3068 |
2960 |
28.01 |
|
|
|
| 14 |
E |
2920 |
2818 |
42.35 |
|
|
|
| 14 |
E |
2920 |
2818 |
42.34 |
|
|
|
| 15 |
E |
1580 |
1525 |
5.70 |
|
|
|
| 15 |
E |
1580 |
1525 |
5.70 |
|
|
|
| 16 |
E |
1547 |
1493 |
14.78 |
|
|
|
| 16 |
E |
1547 |
1493 |
14.78 |
|
|
|
| 17 |
E |
1480 |
1428 |
0.01 |
|
|
|
| 17 |
E |
1480 |
1428 |
0.01 |
|
|
|
| 18 |
E |
1298 |
1252 |
3.97 |
|
|
|
| 18 |
E |
1298 |
1252 |
3.97 |
|
|
|
| 19 |
E |
1140 |
1100 |
11.12 |
|
|
|
| 19 |
E |
1140 |
1100 |
11.12 |
|
|
|
| 20 |
E |
1042 |
1005 |
26.23 |
|
|
|
| 20 |
E |
1042 |
1005 |
26.23 |
|
|
|
| 21 |
E |
418 |
403 |
0.14 |
|
|
|
| 21 |
E |
418 |
403 |
0.14 |
|
|
|
| 22 |
E |
269 |
259 |
0.95 |
|
|
|
| 22 |
E |
269 |
259 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26607.2 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 25673.3 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/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.490 |
|
|
-0.263 |
| 2 |
C |
-0.381 |
|
|
-0.323 |
| 3 |
C |
-0.381 |
|
|
-0.306 |
| 4 |
C |
-0.381 |
|
|
-0.267 |
| 5 |
H |
0.157 |
|
|
0.119 |
| 6 |
H |
0.157 |
|
|
0.114 |
| 7 |
H |
0.157 |
|
|
0.108 |
| 8 |
H |
0.194 |
|
|
0.145 |
| 9 |
H |
0.194 |
|
|
0.141 |
| 10 |
H |
0.194 |
|
|
0.140 |
| 11 |
H |
0.194 |
|
|
0.139 |
| 12 |
H |
0.194 |
|
|
0.126 |
| 13 |
H |
0.194 |
|
|
0.128 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
-0.728 |
0.728 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
0.007 |
0.013 |
0.775 |
0.776 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.704 |
0.000 |
0.000 |
| y |
0.000 |
-25.704 |
0.000 |
| z |
0.000 |
0.000 |
-29.599 |
|
| Traceless |
| | x | y | z |
| x |
1.947 |
0.000 |
0.000 |
| y |
0.000 |
1.947 |
0.000 |
| z |
0.000 |
0.000 |
-3.895 |
|
| Polar |
| 3z2-r2 | -7.789 |
| x2-y2 | 0.000 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.026 |
0.000 |
0.000 |
| y |
0.000 |
6.026 |
0.000 |
| z |
0.000 |
0.000 |
4.961 |
<r2> (average value of r
2) Å
2
| <r2> |
92.119 |
| (<r2>)1/2 |
9.598 |