Vibrational Frequencies calculated at B3LYP/6-31G**
| 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 |
3513 |
3376 |
0.77 |
|
|
|
| 2 |
A |
3113 |
2991 |
2.78 |
|
|
|
| 3 |
A |
3068 |
2948 |
5.89 |
|
|
|
| 4 |
A |
2991 |
2874 |
120.80 |
|
|
|
| 5 |
A |
1549 |
1488 |
1.79 |
|
|
|
| 6 |
A |
1530 |
1470 |
0.71 |
|
|
|
| 7 |
A |
1504 |
1445 |
0.21 |
|
|
|
| 8 |
A |
1460 |
1403 |
0.18 |
|
|
|
| 9 |
A |
1261 |
1212 |
13.23 |
|
|
|
| 10 |
A |
1146 |
1101 |
0.42 |
|
|
|
| 11 |
A |
1128 |
1084 |
2.02 |
|
|
|
| 12 |
A |
940 |
903 |
19.66 |
|
|
|
| 13 |
A |
719 |
691 |
149.56 |
|
|
|
| 14 |
A |
339 |
326 |
10.17 |
|
|
|
| 15 |
A |
301 |
289 |
0.23 |
|
|
|
| 16 |
A |
179 |
172 |
0.55 |
|
|
|
| 17 |
B |
3530 |
3392 |
1.42 |
|
|
|
| 18 |
B |
3112 |
2990 |
56.86 |
|
|
|
| 19 |
B |
3068 |
2948 |
77.48 |
|
|
|
| 20 |
B |
2974 |
2857 |
8.80 |
|
|
|
| 21 |
B |
1532 |
1472 |
10.32 |
|
|
|
| 22 |
B |
1493 |
1435 |
12.76 |
|
|
|
| 23 |
B |
1458 |
1401 |
0.10 |
|
|
|
| 24 |
B |
1443 |
1386 |
0.82 |
|
|
|
| 25 |
B |
1176 |
1129 |
3.43 |
|
|
|
| 26 |
B |
1136 |
1091 |
18.85 |
|
|
|
| 27 |
B |
1018 |
978 |
0.00 |
|
|
|
| 28 |
B |
761 |
731 |
35.81 |
|
|
|
| 29 |
B |
505 |
486 |
2.68 |
|
|
|
| 30 |
B |
223 |
214 |
1.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24085.7 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 23141.6 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/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.381 |
|
|
|
| 2 |
N |
-0.381 |
|
|
|
| 3 |
C |
-0.172 |
|
|
|
| 4 |
C |
-0.172 |
|
|
|
| 5 |
H |
0.249 |
|
|
|
| 6 |
H |
0.249 |
|
|
|
| 7 |
H |
0.109 |
|
|
|
| 8 |
H |
0.088 |
|
|
|
| 9 |
H |
0.108 |
|
|
|
| 10 |
H |
0.109 |
|
|
|
| 11 |
H |
0.088 |
|
|
|
| 12 |
H |
0.108 |
|
|
|
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 |
1.500 |
1.500 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.695 |
-1.704 |
0.000 |
| y |
-1.704 |
-25.712 |
0.000 |
| z |
0.000 |
0.000 |
-29.344 |
|
| Traceless |
| | x | y | z |
| x |
3.833 |
-1.704 |
0.000 |
| y |
-1.704 |
0.807 |
0.000 |
| z |
0.000 |
0.000 |
-4.641 |
|
| Polar |
| 3z2-r2 | -9.281 |
| x2-y2 | 2.017 |
| xy | -1.704 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.159 |
-0.217 |
0.000 |
| y |
-0.217 |
6.524 |
0.000 |
| z |
0.000 |
0.000 |
5.059 |
<r2> (average value of r
2) Å
2
| <r2> |
92.263 |
| (<r2>)1/2 |
9.605 |