Vibrational Frequencies calculated at B1B95/3-21G
| 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 |
3464 |
3314 |
1.19 |
|
|
|
| 2 |
A |
3140 |
3004 |
1.98 |
|
|
|
| 3 |
A |
3094 |
2960 |
4.68 |
|
|
|
| 4 |
A |
3001 |
2871 |
110.39 |
|
|
|
| 5 |
A |
1582 |
1513 |
2.65 |
|
|
|
| 6 |
A |
1549 |
1482 |
1.15 |
|
|
|
| 7 |
A |
1544 |
1477 |
0.90 |
|
|
|
| 8 |
A |
1481 |
1417 |
0.48 |
|
|
|
| 9 |
A |
1254 |
1200 |
15.30 |
|
|
|
| 10 |
A |
1138 |
1088 |
5.89 |
|
|
|
| 11 |
A |
1108 |
1060 |
1.44 |
|
|
|
| 12 |
A |
943 |
902 |
30.21 |
|
|
|
| 13 |
A |
629 |
602 |
169.55 |
|
|
|
| 14 |
A |
324 |
310 |
15.01 |
|
|
|
| 15 |
A |
293 |
281 |
0.75 |
|
|
|
| 16 |
A |
166 |
159 |
0.20 |
|
|
|
| 17 |
B |
3482 |
3332 |
0.06 |
|
|
|
| 18 |
B |
3140 |
3004 |
44.05 |
|
|
|
| 19 |
B |
3094 |
2960 |
63.95 |
|
|
|
| 20 |
B |
2983 |
2854 |
10.43 |
|
|
|
| 21 |
B |
1578 |
1510 |
14.16 |
|
|
|
| 22 |
B |
1541 |
1475 |
21.74 |
|
|
|
| 23 |
B |
1466 |
1403 |
0.37 |
|
|
|
| 24 |
B |
1461 |
1398 |
1.16 |
|
|
|
| 25 |
B |
1164 |
1114 |
10.99 |
|
|
|
| 26 |
B |
1133 |
1084 |
20.24 |
|
|
|
| 27 |
B |
999 |
956 |
0.20 |
|
|
|
| 28 |
B |
683 |
653 |
42.77 |
|
|
|
| 29 |
B |
467 |
447 |
7.00 |
|
|
|
| 30 |
B |
213 |
204 |
2.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24057.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 23016.1 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 B1B95/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.457 |
|
|
|
| 2 |
N |
-0.457 |
|
|
|
| 3 |
C |
-0.453 |
|
|
|
| 4 |
C |
-0.453 |
|
|
|
| 5 |
H |
0.301 |
|
|
|
| 6 |
H |
0.301 |
|
|
|
| 7 |
H |
0.217 |
|
|
|
| 8 |
H |
0.178 |
|
|
|
| 9 |
H |
0.213 |
|
|
|
| 10 |
H |
0.217 |
|
|
|
| 11 |
H |
0.178 |
|
|
|
| 12 |
H |
0.213 |
|
|
|
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 |
1.725 |
1.725 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.465 |
-1.990 |
0.000 |
| y |
-1.990 |
-25.241 |
0.000 |
| z |
0.000 |
0.000 |
-29.140 |
|
| Traceless |
| | x | y | z |
| x |
3.726 |
-1.990 |
0.000 |
| y |
-1.990 |
1.061 |
0.000 |
| z |
0.000 |
0.000 |
-4.787 |
|
| Polar |
| 3z2-r2 | -9.573 |
| x2-y2 | 1.776 |
| xy | -1.990 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.639 |
-0.294 |
0.000 |
| y |
-0.294 |
5.949 |
0.000 |
| z |
0.000 |
0.000 |
4.533 |
<r2> (average value of r
2) Å
2
| <r2> |
92.149 |
| (<r2>)1/2 |
9.599 |