Vibrational Frequencies calculated at B3PW91/6-31G*
| 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 |
3525 |
3373 |
0.84 |
|
|
|
| 2 |
A |
3133 |
2998 |
2.61 |
|
|
|
| 3 |
A |
3086 |
2952 |
5.40 |
|
|
|
| 4 |
A |
3002 |
2872 |
124.29 |
|
|
|
| 5 |
A |
1572 |
1504 |
1.58 |
|
|
|
| 6 |
A |
1543 |
1476 |
1.13 |
|
|
|
| 7 |
A |
1514 |
1449 |
0.07 |
|
|
|
| 8 |
A |
1469 |
1405 |
0.00 |
|
|
|
| 9 |
A |
1280 |
1224 |
14.56 |
|
|
|
| 10 |
A |
1160 |
1110 |
1.44 |
|
|
|
| 11 |
A |
1148 |
1098 |
0.02 |
|
|
|
| 12 |
A |
952 |
911 |
17.04 |
|
|
|
| 13 |
A |
737 |
705 |
162.64 |
|
|
|
| 14 |
A |
341 |
326 |
10.67 |
|
|
|
| 15 |
A |
305 |
292 |
0.28 |
|
|
|
| 16 |
A |
184 |
176 |
0.50 |
|
|
|
| 17 |
B |
3542 |
3389 |
1.54 |
|
|
|
| 18 |
B |
3133 |
2997 |
54.52 |
|
|
|
| 19 |
B |
3086 |
2953 |
76.90 |
|
|
|
| 20 |
B |
2987 |
2857 |
10.21 |
|
|
|
| 21 |
B |
1545 |
1478 |
11.46 |
|
|
|
| 22 |
B |
1506 |
1441 |
15.82 |
|
|
|
| 23 |
B |
1478 |
1414 |
0.21 |
|
|
|
| 24 |
B |
1452 |
1389 |
0.57 |
|
|
|
| 25 |
B |
1185 |
1133 |
5.41 |
|
|
|
| 26 |
B |
1145 |
1096 |
18.04 |
|
|
|
| 27 |
B |
1036 |
991 |
0.21 |
|
|
|
| 28 |
B |
769 |
735 |
38.13 |
|
|
|
| 29 |
B |
508 |
486 |
2.88 |
|
|
|
| 30 |
B |
224 |
214 |
1.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24272.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23221.3 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 B3PW91/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.448 |
|
|
|
| 2 |
N |
-0.448 |
|
|
|
| 3 |
C |
-0.370 |
|
|
|
| 4 |
C |
-0.370 |
|
|
|
| 5 |
H |
0.325 |
|
|
|
| 6 |
H |
0.325 |
|
|
|
| 7 |
H |
0.175 |
|
|
|
| 8 |
H |
0.148 |
|
|
|
| 9 |
H |
0.170 |
|
|
|
| 10 |
H |
0.175 |
|
|
|
| 11 |
H |
0.148 |
|
|
|
| 12 |
H |
0.170 |
|
|
|
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 |
1.512 |
1.512 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.508 |
-1.817 |
0.000 |
| y |
-1.817 |
-25.551 |
0.000 |
| z |
0.000 |
0.000 |
-29.240 |
|
| Traceless |
| | x | y | z |
| x |
3.888 |
-1.817 |
0.000 |
| y |
-1.817 |
0.823 |
0.000 |
| z |
0.000 |
0.000 |
-4.710 |
|
| Polar |
| 3z2-r2 | -9.421 |
| x2-y2 | 2.043 |
| xy | -1.817 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.051 |
-0.222 |
0.000 |
| y |
-0.222 |
6.373 |
0.000 |
| z |
0.000 |
0.000 |
4.998 |
<r2> (average value of r
2) Å
2
| <r2> |
91.488 |
| (<r2>)1/2 |
9.565 |