Vibrational Frequencies calculated at LSDA/cc-pVDZ
| 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 |
3400 |
3362 |
0.07 |
|
|
|
| 2 |
A |
3053 |
3020 |
1.38 |
|
|
|
| 3 |
A |
2984 |
2951 |
3.06 |
|
|
|
| 4 |
A |
2885 |
2853 |
129.16 |
|
|
|
| 5 |
A |
1464 |
1448 |
2.81 |
|
|
|
| 6 |
A |
1414 |
1398 |
2.36 |
|
|
|
| 7 |
A |
1385 |
1370 |
0.72 |
|
|
|
| 8 |
A |
1348 |
1333 |
0.40 |
|
|
|
| 9 |
A |
1238 |
1224 |
12.78 |
|
|
|
| 10 |
A |
1153 |
1140 |
0.51 |
|
|
|
| 11 |
A |
1076 |
1065 |
0.24 |
|
|
|
| 12 |
A |
924 |
914 |
2.29 |
|
|
|
| 13 |
A |
700 |
693 |
167.07 |
|
|
|
| 14 |
A |
337 |
333 |
12.44 |
|
|
|
| 15 |
A |
281 |
278 |
0.29 |
|
|
|
| 16 |
A |
180 |
178 |
0.37 |
|
|
|
| 17 |
B |
3416 |
3378 |
1.73 |
|
|
|
| 18 |
B |
3053 |
3020 |
28.08 |
|
|
|
| 19 |
B |
2985 |
2952 |
56.77 |
|
|
|
| 20 |
B |
2869 |
2837 |
11.09 |
|
|
|
| 21 |
B |
1433 |
1417 |
11.35 |
|
|
|
| 22 |
B |
1379 |
1364 |
13.13 |
|
|
|
| 23 |
B |
1362 |
1347 |
11.76 |
|
|
|
| 24 |
B |
1336 |
1321 |
2.65 |
|
|
|
| 25 |
B |
1138 |
1125 |
6.23 |
|
|
|
| 26 |
B |
1085 |
1073 |
4.13 |
|
|
|
| 27 |
B |
1013 |
1002 |
4.43 |
|
|
|
| 28 |
B |
701 |
693 |
41.54 |
|
|
|
| 29 |
B |
496 |
490 |
3.82 |
|
|
|
| 30 |
B |
216 |
214 |
1.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23151.0 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 22896.3 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/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.174 |
|
|
|
| 2 |
N |
-0.174 |
|
|
|
| 3 |
C |
-0.121 |
|
|
|
| 4 |
C |
-0.121 |
|
|
|
| 5 |
H |
0.120 |
|
|
|
| 6 |
H |
0.120 |
|
|
|
| 7 |
H |
0.066 |
|
|
|
| 8 |
H |
0.045 |
|
|
|
| 9 |
H |
0.063 |
|
|
|
| 10 |
H |
0.066 |
|
|
|
| 11 |
H |
0.045 |
|
|
|
| 12 |
H |
0.063 |
|
|
|
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 |
1.046 |
1.046 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.048 |
-1.732 |
0.000 |
| y |
-1.732 |
-26.008 |
0.000 |
| z |
0.000 |
0.000 |
-29.289 |
|
| Traceless |
| | x | y | z |
| x |
3.601 |
-1.732 |
0.000 |
| y |
-1.732 |
0.661 |
0.000 |
| z |
0.000 |
0.000 |
-4.261 |
|
| Polar |
| 3z2-r2 | -8.523 |
| x2-y2 | 1.960 |
| xy | -1.732 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.545 |
-0.197 |
0.000 |
| y |
-0.197 |
7.061 |
0.000 |
| z |
0.000 |
0.000 |
5.561 |
<r2> (average value of r
2) Å
2
| <r2> |
90.236 |
| (<r2>)1/2 |
9.499 |