Vibrational Frequencies calculated at LSDA/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 |
3434 |
3391 |
0.01 |
|
|
|
| 2 |
A |
3042 |
3005 |
1.61 |
|
|
|
| 3 |
A |
2978 |
2941 |
1.28 |
|
|
|
| 4 |
A |
2882 |
2847 |
134.42 |
|
|
|
| 5 |
A |
1480 |
1462 |
3.53 |
|
|
|
| 6 |
A |
1440 |
1422 |
2.11 |
|
|
|
| 7 |
A |
1410 |
1392 |
1.37 |
|
|
|
| 8 |
A |
1371 |
1354 |
1.10 |
|
|
|
| 9 |
A |
1237 |
1222 |
11.11 |
|
|
|
| 10 |
A |
1147 |
1133 |
1.11 |
|
|
|
| 11 |
A |
1092 |
1078 |
0.44 |
|
|
|
| 12 |
A |
925 |
914 |
3.97 |
|
|
|
| 13 |
A |
697 |
688 |
184.56 |
|
|
|
| 14 |
A |
340 |
336 |
13.07 |
|
|
|
| 15 |
A |
289 |
285 |
0.50 |
|
|
|
| 16 |
A |
189 |
186 |
0.07 |
|
|
|
| 17 |
B |
3451 |
3408 |
2.76 |
|
|
|
| 18 |
B |
3042 |
3005 |
32.22 |
|
|
|
| 19 |
B |
2979 |
2943 |
57.16 |
|
|
|
| 20 |
B |
2867 |
2831 |
11.52 |
|
|
|
| 21 |
B |
1454 |
1436 |
14.12 |
|
|
|
| 22 |
B |
1404 |
1387 |
13.39 |
|
|
|
| 23 |
B |
1390 |
1373 |
11.47 |
|
|
|
| 24 |
B |
1358 |
1342 |
5.41 |
|
|
|
| 25 |
B |
1143 |
1129 |
7.39 |
|
|
|
| 26 |
B |
1094 |
1080 |
5.90 |
|
|
|
| 27 |
B |
1015 |
1003 |
2.45 |
|
|
|
| 28 |
B |
681 |
673 |
46.14 |
|
|
|
| 29 |
B |
497 |
491 |
4.70 |
|
|
|
| 30 |
B |
213 |
210 |
2.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23269.1 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 22982.9 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 LSDA/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.322 |
|
|
|
| 2 |
N |
-0.322 |
|
|
|
| 3 |
C |
-0.336 |
|
|
|
| 4 |
C |
-0.336 |
|
|
|
| 5 |
H |
0.228 |
|
|
|
| 6 |
H |
0.228 |
|
|
|
| 7 |
H |
0.152 |
|
|
|
| 8 |
H |
0.129 |
|
|
|
| 9 |
H |
0.149 |
|
|
|
| 10 |
H |
0.152 |
|
|
|
| 11 |
H |
0.129 |
|
|
|
| 12 |
H |
0.149 |
|
|
|
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 |
1.239 |
1.239 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.292 |
-1.853 |
0.000 |
| y |
-1.853 |
-26.090 |
0.000 |
| z |
0.000 |
0.000 |
-29.677 |
|
| Traceless |
| | x | y | z |
| x |
3.592 |
-1.853 |
0.000 |
| y |
-1.853 |
0.894 |
0.000 |
| z |
0.000 |
0.000 |
-4.486 |
|
| Polar |
| 3z2-r2 | -8.973 |
| x2-y2 | 1.798 |
| xy | -1.853 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.689 |
-0.194 |
0.000 |
| y |
-0.194 |
7.280 |
0.000 |
| z |
0.000 |
0.000 |
5.828 |
<r2> (average value of r
2) Å
2
| <r2> |
90.216 |
| (<r2>)1/2 |
9.498 |