Vibrational Frequencies calculated at B1B95/3-21G*
| 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 |
3208 |
3063 |
1.17 |
|
|
|
| 2 |
A1 |
3062 |
2924 |
6.38 |
|
|
|
| 3 |
A1 |
1548 |
1478 |
0.05 |
|
|
|
| 4 |
A1 |
1501 |
1434 |
0.35 |
|
|
|
| 5 |
A1 |
1417 |
1353 |
41.22 |
|
|
|
| 6 |
A1 |
1094 |
1044 |
11.99 |
|
|
|
| 7 |
A1 |
804 |
767 |
1.33 |
|
|
|
| 8 |
A1 |
398 |
380 |
0.72 |
|
|
|
| 9 |
A2 |
3134 |
2993 |
0.00 |
|
|
|
| 10 |
A2 |
1547 |
1478 |
0.00 |
|
|
|
| 11 |
A2 |
1094 |
1044 |
0.00 |
|
|
|
| 12 |
A2 |
459 |
439 |
0.00 |
|
|
|
| 13 |
A2 |
133 |
127 |
0.00 |
|
|
|
| 14 |
B1 |
3131 |
2990 |
27.11 |
|
|
|
| 15 |
B1 |
1576 |
1505 |
36.95 |
|
|
|
| 16 |
B1 |
953 |
910 |
0.01 |
|
|
|
| 17 |
B1 |
248 |
237 |
0.01 |
|
|
|
| 18 |
B2 |
3206 |
3061 |
22.02 |
|
|
|
| 19 |
B2 |
3060 |
2922 |
0.23 |
|
|
|
| 20 |
B2 |
1522 |
1453 |
20.00 |
|
|
|
| 21 |
B2 |
1410 |
1347 |
1.30 |
|
|
|
| 22 |
B2 |
1170 |
1117 |
8.45 |
|
|
|
| 23 |
B2 |
839 |
802 |
21.57 |
|
|
|
| 24 |
B2 |
609 |
581 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18560.6 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 17723.5 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 B1B95/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.183 |
|
|
|
| 2 |
N |
-0.183 |
|
|
|
| 3 |
C |
-0.526 |
|
|
|
| 4 |
C |
-0.526 |
|
|
|
| 5 |
H |
0.251 |
|
|
|
| 6 |
H |
0.251 |
|
|
|
| 7 |
H |
0.229 |
|
|
|
| 8 |
H |
0.229 |
|
|
|
| 9 |
H |
0.229 |
|
|
|
| 10 |
H |
0.229 |
|
|
|
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 |
-3.609 |
3.609 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.415 |
0.000 |
0.000 |
| y |
0.000 |
-23.228 |
0.000 |
| z |
0.000 |
0.000 |
-28.836 |
|
| Traceless |
| | x | y | z |
| x |
1.617 |
0.000 |
0.000 |
| y |
0.000 |
3.397 |
0.000 |
| z |
0.000 |
0.000 |
-5.014 |
|
| Polar |
| 3z2-r2 | -10.028 |
| x2-y2 | -1.186 |
| 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 |
3.538 |
0.000 |
0.000 |
| y |
0.000 |
6.630 |
0.000 |
| z |
0.000 |
0.000 |
4.204 |
<r2> (average value of r
2) Å
2
| <r2> |
80.775 |
| (<r2>)1/2 |
8.987 |