Vibrational Frequencies calculated at B3PW91/3-21G
| 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' |
3466 |
3332 |
0.68 |
|
|
|
| 2 |
A' |
3123 |
3002 |
34.05 |
|
|
|
| 3 |
A' |
3071 |
2952 |
51.58 |
|
|
|
| 4 |
A' |
2937 |
2823 |
155.55 |
|
|
|
| 5 |
A' |
1587 |
1526 |
1.80 |
|
|
|
| 6 |
A' |
1555 |
1495 |
16.80 |
|
|
|
| 7 |
A' |
1504 |
1446 |
1.72 |
|
|
|
| 8 |
A' |
1275 |
1226 |
1.71 |
|
|
|
| 9 |
A' |
1189 |
1143 |
0.61 |
|
|
|
| 10 |
A' |
945 |
909 |
0.67 |
|
|
|
| 11 |
A' |
694 |
667 |
149.34 |
|
|
|
| 12 |
A' |
376 |
362 |
15.22 |
|
|
|
| 13 |
A' |
255 |
245 |
4.46 |
|
|
|
| 14 |
A" |
3122 |
3001 |
21.12 |
|
|
|
| 15 |
A" |
3071 |
2952 |
22.37 |
|
|
|
| 16 |
A" |
2929 |
2815 |
45.62 |
|
|
|
| 17 |
A" |
1578 |
1517 |
11.13 |
|
|
|
| 18 |
A" |
1545 |
1485 |
10.60 |
|
|
|
| 19 |
A" |
1516 |
1457 |
3.98 |
|
|
|
| 20 |
A" |
1477 |
1420 |
0.26 |
|
|
|
| 21 |
A" |
1162 |
1117 |
29.47 |
|
|
|
| 22 |
A" |
1117 |
1074 |
0.44 |
|
|
|
| 23 |
A" |
1048 |
1007 |
13.21 |
|
|
|
| 24 |
A" |
256 |
246 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20398.6 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19607.2 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 B3PW91/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.589 |
|
|
|
| 2 |
H |
0.285 |
|
|
|
| 3 |
C |
-0.455 |
|
|
|
| 4 |
C |
-0.455 |
|
|
|
| 5 |
H |
0.173 |
|
|
|
| 6 |
H |
0.173 |
|
|
|
| 7 |
H |
0.219 |
|
|
|
| 8 |
H |
0.219 |
|
|
|
| 9 |
H |
0.215 |
|
|
|
| 10 |
H |
0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.016 |
-0.380 |
0.000 |
1.085 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.760 |
-2.246 |
0.000 |
| y |
-2.246 |
-20.716 |
0.000 |
| z |
0.000 |
0.000 |
-19.006 |
|
| Traceless |
| | x | y | z |
| x |
-0.900 |
-2.246 |
0.000 |
| y |
-2.246 |
-0.833 |
0.000 |
| z |
0.000 |
0.000 |
1.733 |
|
| Polar |
| 3z2-r2 | 3.465 |
| x2-y2 | -0.044 |
| xy | -2.246 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
57.778 |
| (<r2>)1/2 |
7.601 |