Vibrational Frequencies calculated at B1B95/6-311G*
| 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 |
3081 |
2953 |
52.66 |
|
|
|
| 2 |
A1 |
2934 |
2812 |
221.92 |
|
|
|
| 3 |
A1 |
1516 |
1453 |
32.93 |
|
|
|
| 4 |
A1 |
1492 |
1430 |
0.05 |
|
|
|
| 5 |
A1 |
1210 |
1160 |
22.71 |
|
|
|
| 6 |
A1 |
861 |
826 |
25.67 |
|
|
|
| 7 |
A1 |
346 |
331 |
7.56 |
|
|
|
| 8 |
A2 |
3122 |
2993 |
0.00 |
|
|
|
| 9 |
A2 |
1499 |
1437 |
0.00 |
|
|
|
| 10 |
A2 |
1074 |
1030 |
0.00 |
|
|
|
| 11 |
A2 |
256 |
245 |
0.00 |
|
|
|
| 12 |
E |
3126 |
2997 |
52.67 |
|
|
|
| 12 |
E |
3126 |
2997 |
52.60 |
|
|
|
| 13 |
E |
3077 |
2950 |
38.55 |
|
|
|
| 13 |
E |
3077 |
2950 |
38.66 |
|
|
|
| 14 |
E |
2919 |
2799 |
52.69 |
|
|
|
| 14 |
E |
2919 |
2799 |
52.64 |
|
|
|
| 15 |
E |
1524 |
1461 |
11.51 |
|
|
|
| 15 |
E |
1524 |
1461 |
11.50 |
|
|
|
| 16 |
E |
1494 |
1432 |
10.46 |
|
|
|
| 16 |
E |
1494 |
1432 |
10.44 |
|
|
|
| 17 |
E |
1449 |
1389 |
0.20 |
|
|
|
| 17 |
E |
1449 |
1389 |
0.20 |
|
|
|
| 18 |
E |
1322 |
1267 |
14.29 |
|
|
|
| 18 |
E |
1322 |
1267 |
14.31 |
|
|
|
| 19 |
E |
1127 |
1080 |
9.07 |
|
|
|
| 19 |
E |
1127 |
1080 |
9.06 |
|
|
|
| 20 |
E |
1078 |
1033 |
18.87 |
|
|
|
| 20 |
E |
1078 |
1033 |
18.86 |
|
|
|
| 21 |
E |
418 |
401 |
0.00 |
|
|
|
| 21 |
E |
418 |
401 |
0.00 |
|
|
|
| 22 |
E |
274 |
263 |
0.82 |
|
|
|
| 22 |
E |
274 |
263 |
0.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26502.2 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 25405.0 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 B1B95/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.258 |
|
|
|
| 2 |
C |
-0.543 |
|
|
|
| 3 |
C |
-0.543 |
|
|
|
| 4 |
C |
-0.543 |
|
|
|
| 5 |
H |
0.185 |
|
|
|
| 6 |
H |
0.185 |
|
|
|
| 7 |
H |
0.185 |
|
|
|
| 8 |
H |
0.222 |
|
|
|
| 9 |
H |
0.222 |
|
|
|
| 10 |
H |
0.222 |
|
|
|
| 11 |
H |
0.222 |
|
|
|
| 12 |
H |
0.222 |
|
|
|
| 13 |
H |
0.222 |
|
|
|
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 |
-0.512 |
0.512 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.270 |
0.000 |
0.000 |
| y |
0.000 |
-26.270 |
0.000 |
| z |
0.000 |
0.000 |
-29.844 |
|
| Traceless |
| | x | y | z |
| x |
1.787 |
0.000 |
0.000 |
| y |
0.000 |
1.787 |
0.000 |
| z |
0.000 |
0.000 |
-3.574 |
|
| Polar |
| 3z2-r2 | -7.148 |
| 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 |
6.791 |
0.000 |
0.000 |
| y |
0.000 |
6.791 |
-0.000 |
| z |
0.000 |
-0.000 |
5.971 |
<r2> (average value of r
2) Å
2
| <r2> |
89.656 |
| (<r2>)1/2 |
9.469 |