Vibrational Frequencies calculated at wB97X-D/6-31G*
| 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 |
3567 |
3383 |
0.71 |
|
|
|
| 2 |
A |
3153 |
2990 |
2.84 |
|
|
|
| 3 |
A |
3105 |
2945 |
5.41 |
|
|
|
| 4 |
A |
3020 |
2864 |
115.22 |
|
|
|
| 5 |
A |
1582 |
1500 |
1.94 |
|
|
|
| 6 |
A |
1557 |
1477 |
0.96 |
|
|
|
| 7 |
A |
1530 |
1451 |
0.02 |
|
|
|
| 8 |
A |
1485 |
1409 |
0.01 |
|
|
|
| 9 |
A |
1298 |
1231 |
14.71 |
|
|
|
| 10 |
A |
1183 |
1122 |
0.62 |
|
|
|
| 11 |
A |
1165 |
1105 |
0.14 |
|
|
|
| 12 |
A |
962 |
912 |
16.60 |
|
|
|
| 13 |
A |
758 |
719 |
166.97 |
|
|
|
| 14 |
A |
350 |
332 |
11.15 |
|
|
|
| 15 |
A |
314 |
298 |
0.00 |
|
|
|
| 16 |
A |
194 |
184 |
0.66 |
|
|
|
| 17 |
B |
3582 |
3398 |
1.46 |
|
|
|
| 18 |
B |
3152 |
2990 |
56.14 |
|
|
|
| 19 |
B |
3105 |
2946 |
76.17 |
|
|
|
| 20 |
B |
3006 |
2851 |
10.33 |
|
|
|
| 21 |
B |
1558 |
1478 |
12.29 |
|
|
|
| 22 |
B |
1522 |
1444 |
15.93 |
|
|
|
| 23 |
B |
1489 |
1413 |
0.17 |
|
|
|
| 24 |
B |
1470 |
1394 |
1.08 |
|
|
|
| 25 |
B |
1199 |
1137 |
4.95 |
|
|
|
| 26 |
B |
1161 |
1102 |
20.58 |
|
|
|
| 27 |
B |
1056 |
1002 |
0.21 |
|
|
|
| 28 |
B |
780 |
740 |
38.51 |
|
|
|
| 29 |
B |
522 |
496 |
3.06 |
|
|
|
| 30 |
B |
227 |
215 |
1.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24524.8 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 23261.8 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/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.452 |
|
|
|
| 2 |
N |
-0.452 |
|
|
|
| 3 |
C |
-0.354 |
|
|
|
| 4 |
C |
-0.354 |
|
|
|
| 5 |
H |
0.324 |
|
|
|
| 6 |
H |
0.324 |
|
|
|
| 7 |
H |
0.174 |
|
|
|
| 8 |
H |
0.143 |
|
|
|
| 9 |
H |
0.165 |
|
|
|
| 10 |
H |
0.174 |
|
|
|
| 11 |
H |
0.143 |
|
|
|
| 12 |
H |
0.165 |
|
|
|
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 |
1.584 |
1.584 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.497 |
-1.829 |
0.000 |
| y |
-1.829 |
-25.515 |
0.000 |
| z |
0.000 |
0.000 |
-29.278 |
|
| Traceless |
| | x | y | z |
| x |
3.900 |
-1.829 |
0.000 |
| y |
-1.829 |
0.872 |
0.000 |
| z |
0.000 |
0.000 |
-4.772 |
|
| Polar |
| 3z2-r2 | -9.544 |
| x2-y2 | 2.019 |
| xy | -1.829 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.027 |
-0.229 |
0.000 |
| y |
-0.229 |
6.234 |
0.000 |
| z |
0.000 |
0.000 |
4.932 |
<r2> (average value of r
2) Å
2
| <r2> |
90.986 |
| (<r2>)1/2 |
9.539 |