Vibrational Frequencies calculated at wB97X-D/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' |
3527 |
3343 |
0.09 |
|
|
|
| 2 |
A' |
3149 |
2985 |
32.77 |
|
|
|
| 3 |
A' |
3097 |
2936 |
52.06 |
|
|
|
| 4 |
A' |
2971 |
2816 |
142.11 |
|
|
|
| 5 |
A' |
1597 |
1514 |
2.26 |
|
|
|
| 6 |
A' |
1568 |
1487 |
19.20 |
|
|
|
| 7 |
A' |
1519 |
1440 |
1.63 |
|
|
|
| 8 |
A' |
1288 |
1220 |
1.49 |
|
|
|
| 9 |
A' |
1203 |
1140 |
0.87 |
|
|
|
| 10 |
A' |
954 |
904 |
0.81 |
|
|
|
| 11 |
A' |
693 |
656 |
154.77 |
|
|
|
| 12 |
A' |
389 |
368 |
17.48 |
|
|
|
| 13 |
A' |
266 |
252 |
4.54 |
|
|
|
| 14 |
A" |
3148 |
2983 |
18.71 |
|
|
|
| 15 |
A" |
3097 |
2936 |
19.62 |
|
|
|
| 16 |
A" |
2966 |
2811 |
39.04 |
|
|
|
| 17 |
A" |
1588 |
1505 |
12.03 |
|
|
|
| 18 |
A" |
1558 |
1477 |
7.94 |
|
|
|
| 19 |
A" |
1532 |
1452 |
5.96 |
|
|
|
| 20 |
A" |
1492 |
1414 |
0.01 |
|
|
|
| 21 |
A" |
1183 |
1121 |
27.46 |
|
|
|
| 22 |
A" |
1132 |
1073 |
1.04 |
|
|
|
| 23 |
A" |
1062 |
1007 |
12.16 |
|
|
|
| 24 |
A" |
257 |
243 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20617.7 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 19541.5 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 wB97X-D/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.604 |
|
|
|
| 2 |
H |
0.287 |
|
|
|
| 3 |
C |
-0.443 |
|
|
|
| 4 |
C |
-0.443 |
|
|
|
| 5 |
H |
0.171 |
|
|
|
| 6 |
H |
0.171 |
|
|
|
| 7 |
H |
0.216 |
|
|
|
| 8 |
H |
0.216 |
|
|
|
| 9 |
H |
0.214 |
|
|
|
| 10 |
H |
0.214 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.036 |
-0.392 |
0.000 |
1.108 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.730 |
-2.251 |
0.000 |
| y |
-2.251 |
-20.615 |
0.000 |
| z |
0.000 |
0.000 |
-18.906 |
|
| Traceless |
| | x | y | z |
| x |
-0.970 |
-2.251 |
0.000 |
| y |
-2.251 |
-0.797 |
0.000 |
| z |
0.000 |
0.000 |
1.767 |
|
| Polar |
| 3z2-r2 | 3.534 |
| x2-y2 | -0.115 |
| xy | -2.251 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.661 |
-0.167 |
0.000 |
| y |
-0.167 |
3.949 |
0.000 |
| z |
0.000 |
0.000 |
4.608 |
<r2> (average value of r
2) Å
2
| <r2> |
57.594 |
| (<r2>)1/2 |
7.589 |