Vibrational Frequencies calculated at B1B95/STO-3G
| 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 |
3562 |
3146 |
0.05 |
|
|
|
| 2 |
A |
3493 |
3085 |
0.02 |
|
|
|
| 3 |
A |
3460 |
3055 |
6.86 |
|
|
|
| 4 |
A |
3297 |
2911 |
10.10 |
|
|
|
| 5 |
A |
1687 |
1490 |
0.30 |
|
|
|
| 6 |
A |
1657 |
1463 |
0.15 |
|
|
|
| 7 |
A |
1632 |
1441 |
0.17 |
|
|
|
| 8 |
A |
1563 |
1381 |
0.70 |
|
|
|
| 9 |
A |
1353 |
1195 |
16.99 |
|
|
|
| 10 |
A |
1170 |
1033 |
0.66 |
|
|
|
| 11 |
A |
1159 |
1023 |
2.51 |
|
|
|
| 12 |
A |
1008 |
890 |
20.46 |
|
|
|
| 13 |
A |
783 |
692 |
49.56 |
|
|
|
| 14 |
A |
336 |
297 |
1.59 |
|
|
|
| 15 |
A |
295 |
260 |
3.36 |
|
|
|
| 16 |
A |
151 |
133 |
1.94 |
|
|
|
| 17 |
B |
3584 |
3164 |
12.15 |
|
|
|
| 18 |
B |
3494 |
3085 |
0.27 |
|
|
|
| 19 |
B |
3455 |
3051 |
2.53 |
|
|
|
| 20 |
B |
3291 |
2906 |
0.38 |
|
|
|
| 21 |
B |
1670 |
1475 |
8.61 |
|
|
|
| 22 |
B |
1652 |
1458 |
13.33 |
|
|
|
| 23 |
B |
1546 |
1365 |
2.28 |
|
|
|
| 24 |
B |
1502 |
1326 |
3.07 |
|
|
|
| 25 |
B |
1189 |
1050 |
3.20 |
|
|
|
| 26 |
B |
1179 |
1041 |
26.26 |
|
|
|
| 27 |
B |
1058 |
934 |
3.15 |
|
|
|
| 28 |
B |
860 |
759 |
25.31 |
|
|
|
| 29 |
B |
500 |
441 |
1.81 |
|
|
|
| 30 |
B |
172 |
152 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25876.2 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 22848.7 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.236 |
|
|
|
| 2 |
N |
-0.236 |
|
|
|
| 3 |
C |
-0.171 |
|
|
|
| 4 |
C |
-0.171 |
|
|
|
| 5 |
H |
0.166 |
|
|
|
| 6 |
H |
0.166 |
|
|
|
| 7 |
H |
0.089 |
|
|
|
| 8 |
H |
0.071 |
|
|
|
| 9 |
H |
0.081 |
|
|
|
| 10 |
H |
0.089 |
|
|
|
| 11 |
H |
0.071 |
|
|
|
| 12 |
H |
0.081 |
|
|
|
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 |
2.284 |
2.284 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.069 |
-1.421 |
0.000 |
| y |
-1.421 |
-24.591 |
0.000 |
| z |
0.000 |
0.000 |
-27.991 |
|
| Traceless |
| | x | y | z |
| x |
4.222 |
-1.421 |
0.000 |
| y |
-1.421 |
0.440 |
0.000 |
| z |
0.000 |
0.000 |
-4.661 |
|
| Polar |
| 3z2-r2 | -9.322 |
| x2-y2 | 2.521 |
| xy | -1.421 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.944 |
-0.226 |
0.000 |
| y |
-0.226 |
3.686 |
0.000 |
| z |
0.000 |
0.000 |
2.459 |
<r2> (average value of r
2) Å
2
| <r2> |
92.441 |
| (<r2>)1/2 |
9.615 |