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 |
A |
3544 |
3397 |
0.59 |
|
|
|
| 2 |
A |
3123 |
2994 |
3.48 |
|
|
|
| 3 |
A |
3077 |
2949 |
4.38 |
|
|
|
| 4 |
A |
2994 |
2870 |
136.51 |
|
|
|
| 5 |
A |
1577 |
1512 |
1.72 |
|
|
|
| 6 |
A |
1535 |
1472 |
1.22 |
|
|
|
| 7 |
A |
1499 |
1437 |
0.00 |
|
|
|
| 8 |
A |
1454 |
1393 |
0.17 |
|
|
|
| 9 |
A |
1277 |
1224 |
14.37 |
|
|
|
| 10 |
A |
1156 |
1109 |
1.24 |
|
|
|
| 11 |
A |
1141 |
1093 |
0.19 |
|
|
|
| 12 |
A |
947 |
908 |
16.86 |
|
|
|
| 13 |
A |
745 |
715 |
165.33 |
|
|
|
| 14 |
A |
336 |
322 |
10.22 |
|
|
|
| 15 |
A |
319 |
306 |
0.25 |
|
|
|
| 16 |
A |
186 |
179 |
0.36 |
|
|
|
| 17 |
B |
3562 |
3414 |
2.08 |
|
|
|
| 18 |
B |
3123 |
2994 |
65.26 |
|
|
|
| 19 |
B |
3078 |
2950 |
85.01 |
|
|
|
| 20 |
B |
2979 |
2856 |
13.31 |
|
|
|
| 21 |
B |
1537 |
1473 |
11.78 |
|
|
|
| 22 |
B |
1497 |
1435 |
19.22 |
|
|
|
| 23 |
B |
1482 |
1420 |
0.86 |
|
|
|
| 24 |
B |
1440 |
1380 |
1.62 |
|
|
|
| 25 |
B |
1182 |
1133 |
5.81 |
|
|
|
| 26 |
B |
1142 |
1094 |
16.04 |
|
|
|
| 27 |
B |
1036 |
993 |
0.15 |
|
|
|
| 28 |
B |
763 |
731 |
38.81 |
|
|
|
| 29 |
B |
507 |
486 |
3.10 |
|
|
|
| 30 |
B |
227 |
218 |
1.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24231.1 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 23227.9 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 |
-0.425 |
|
|
|
| 2 |
N |
-0.425 |
|
|
|
| 3 |
C |
-0.530 |
|
|
|
| 4 |
C |
-0.530 |
|
|
|
| 5 |
H |
0.318 |
|
|
|
| 6 |
H |
0.318 |
|
|
|
| 7 |
H |
0.221 |
|
|
|
| 8 |
H |
0.198 |
|
|
|
| 9 |
H |
0.218 |
|
|
|
| 10 |
H |
0.221 |
|
|
|
| 11 |
H |
0.198 |
|
|
|
| 12 |
H |
0.218 |
|
|
|
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 |
1.461 |
1.461 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.919 |
-1.917 |
0.000 |
| y |
-1.917 |
-25.930 |
0.000 |
| z |
0.000 |
0.000 |
-29.577 |
|
| Traceless |
| | x | y | z |
| x |
3.834 |
-1.917 |
0.000 |
| y |
-1.917 |
0.818 |
0.000 |
| z |
0.000 |
0.000 |
-4.652 |
|
| Polar |
| 3z2-r2 | -9.305 |
| x2-y2 | 2.011 |
| xy | -1.917 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.310 |
-0.192 |
0.000 |
| y |
-0.192 |
6.731 |
0.000 |
| z |
0.000 |
0.000 |
5.399 |
<r2> (average value of r
2) Å
2
| <r2> |
90.719 |
| (<r2>)1/2 |
9.525 |