Vibrational Frequencies calculated at M06-2X/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' |
3480 |
3297 |
0.09 |
|
|
|
| 2 |
A' |
3159 |
2993 |
20.23 |
|
|
|
| 3 |
A' |
3101 |
2937 |
45.02 |
|
|
|
| 4 |
A' |
2971 |
2814 |
114.23 |
|
|
|
| 5 |
A' |
1595 |
1511 |
2.17 |
|
|
|
| 6 |
A' |
1573 |
1490 |
16.85 |
|
|
|
| 7 |
A' |
1521 |
1441 |
1.97 |
|
|
|
| 8 |
A' |
1287 |
1219 |
1.19 |
|
|
|
| 9 |
A' |
1206 |
1142 |
1.57 |
|
|
|
| 10 |
A' |
959 |
909 |
0.76 |
|
|
|
| 11 |
A' |
728 |
689 |
153.10 |
|
|
|
| 12 |
A' |
390 |
370 |
13.76 |
|
|
|
| 13 |
A' |
278 |
263 |
4.42 |
|
|
|
| 14 |
A" |
3158 |
2992 |
22.40 |
|
|
|
| 15 |
A" |
3101 |
2937 |
12.51 |
|
|
|
| 16 |
A" |
2968 |
2812 |
29.93 |
|
|
|
| 17 |
A" |
1587 |
1504 |
7.78 |
|
|
|
| 18 |
A" |
1559 |
1477 |
11.64 |
|
|
|
| 19 |
A" |
1521 |
1441 |
3.73 |
|
|
|
| 20 |
A" |
1495 |
1416 |
0.04 |
|
|
|
| 21 |
A" |
1183 |
1120 |
27.89 |
|
|
|
| 22 |
A" |
1137 |
1077 |
0.70 |
|
|
|
| 23 |
A" |
1063 |
1007 |
12.14 |
|
|
|
| 24 |
A" |
259 |
245 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20639.4 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 19549.6 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 M06-2X/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.610 |
|
|
|
| 2 |
H |
0.279 |
|
|
|
| 3 |
C |
-0.404 |
|
|
|
| 4 |
C |
-0.404 |
|
|
|
| 5 |
H |
0.162 |
|
|
|
| 6 |
H |
0.162 |
|
|
|
| 7 |
H |
0.204 |
|
|
|
| 8 |
H |
0.204 |
|
|
|
| 9 |
H |
0.203 |
|
|
|
| 10 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.043 |
-0.436 |
0.000 |
1.130 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.954 |
-2.227 |
0.000 |
| y |
-2.227 |
-20.860 |
0.000 |
| z |
0.000 |
0.000 |
-19.080 |
|
| Traceless |
| | x | y | z |
| x |
-0.983 |
-2.227 |
0.000 |
| y |
-2.227 |
-0.843 |
0.000 |
| z |
0.000 |
0.000 |
1.827 |
|
| Polar |
| 3z2-r2 | 3.653 |
| x2-y2 | -0.093 |
| xy | -2.227 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.599 |
-0.199 |
0.000 |
| y |
-0.199 |
3.902 |
0.000 |
| z |
0.000 |
0.000 |
4.641 |
<r2> (average value of r
2) Å
2
| <r2> |
57.799 |
| (<r2>)1/2 |
7.603 |