Vibrational Frequencies calculated at LSDA/6-31G(2df,p)
| 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 |
3439 |
3384 |
0.06 |
|
|
|
| 2 |
A |
3055 |
3006 |
1.18 |
|
|
|
| 3 |
A |
2991 |
2943 |
2.19 |
|
|
|
| 4 |
A |
2900 |
2854 |
111.65 |
|
|
|
| 5 |
A |
1479 |
1455 |
2.55 |
|
|
|
| 6 |
A |
1441 |
1418 |
2.43 |
|
|
|
| 7 |
A |
1411 |
1388 |
0.74 |
|
|
|
| 8 |
A |
1369 |
1348 |
1.00 |
|
|
|
| 9 |
A |
1243 |
1224 |
11.66 |
|
|
|
| 10 |
A |
1156 |
1137 |
0.73 |
|
|
|
| 11 |
A |
1092 |
1074 |
0.20 |
|
|
|
| 12 |
A |
931 |
916 |
3.43 |
|
|
|
| 13 |
A |
697 |
685 |
162.77 |
|
|
|
| 14 |
A |
335 |
330 |
13.63 |
|
|
|
| 15 |
A |
294 |
290 |
0.02 |
|
|
|
| 16 |
A |
180 |
177 |
0.24 |
|
|
|
| 17 |
B |
3456 |
3400 |
2.56 |
|
|
|
| 18 |
B |
3055 |
3006 |
26.50 |
|
|
|
| 19 |
B |
2992 |
2944 |
50.55 |
|
|
|
| 20 |
B |
2885 |
2839 |
7.26 |
|
|
|
| 21 |
B |
1453 |
1430 |
12.66 |
|
|
|
| 22 |
B |
1402 |
1380 |
11.95 |
|
|
|
| 23 |
B |
1388 |
1365 |
6.81 |
|
|
|
| 24 |
B |
1354 |
1332 |
1.95 |
|
|
|
| 25 |
B |
1145 |
1126 |
6.17 |
|
|
|
| 26 |
B |
1097 |
1080 |
6.38 |
|
|
|
| 27 |
B |
1019 |
1003 |
3.52 |
|
|
|
| 28 |
B |
699 |
688 |
41.37 |
|
|
|
| 29 |
B |
495 |
487 |
3.75 |
|
|
|
| 30 |
B |
214 |
210 |
1.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23332.6 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 22959.3 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 LSDA/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.243 |
|
|
|
| 2 |
N |
-0.243 |
|
|
|
| 3 |
C |
-0.433 |
|
|
|
| 4 |
C |
-0.433 |
|
|
|
| 5 |
H |
0.251 |
|
|
|
| 6 |
H |
0.251 |
|
|
|
| 7 |
H |
0.152 |
|
|
|
| 8 |
H |
0.125 |
|
|
|
| 9 |
H |
0.148 |
|
|
|
| 10 |
H |
0.152 |
|
|
|
| 11 |
H |
0.125 |
|
|
|
| 12 |
H |
0.148 |
|
|
|
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 |
1.121 |
1.121 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.766 |
-1.743 |
0.000 |
| y |
-1.743 |
-25.760 |
0.000 |
| z |
0.000 |
0.000 |
-29.069 |
|
| Traceless |
| | x | y | z |
| x |
3.648 |
-1.743 |
0.000 |
| y |
-1.743 |
0.658 |
0.000 |
| z |
0.000 |
0.000 |
-4.306 |
|
| Polar |
| 3z2-r2 | -8.611 |
| x2-y2 | 1.993 |
| xy | -1.743 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.448 |
-0.193 |
0.000 |
| y |
-0.193 |
6.924 |
0.000 |
| z |
0.000 |
0.000 |
5.476 |
<r2> (average value of r
2) Å
2
| <r2> |
89.579 |
| (<r2>)1/2 |
9.465 |