Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ
| 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 |
3441 |
3388 |
0.52 |
|
|
|
| 2 |
A |
3045 |
2998 |
2.10 |
|
|
|
| 3 |
A |
3000 |
2954 |
2.70 |
|
|
|
| 4 |
A |
2923 |
2878 |
144.12 |
|
|
|
| 5 |
A |
1517 |
1493 |
0.75 |
|
|
|
| 6 |
A |
1486 |
1464 |
0.59 |
|
|
|
| 7 |
A |
1455 |
1432 |
0.06 |
|
|
|
| 8 |
A |
1413 |
1392 |
0.04 |
|
|
|
| 9 |
A |
1221 |
1202 |
8.15 |
|
|
|
| 10 |
A |
1111 |
1094 |
0.06 |
|
|
|
| 11 |
A |
1060 |
1044 |
4.53 |
|
|
|
| 12 |
A |
915 |
901 |
18.18 |
|
|
|
| 13 |
A |
682 |
671 |
117.94 |
|
|
|
| 14 |
A |
331 |
326 |
9.53 |
|
|
|
| 15 |
A |
286 |
282 |
0.10 |
|
|
|
| 16 |
A |
178 |
175 |
0.38 |
|
|
|
| 17 |
B |
3460 |
3407 |
1.90 |
|
|
|
| 18 |
B |
3045 |
2998 |
58.96 |
|
|
|
| 19 |
B |
3001 |
2955 |
70.27 |
|
|
|
| 20 |
B |
2907 |
2863 |
12.10 |
|
|
|
| 21 |
B |
1486 |
1464 |
11.20 |
|
|
|
| 22 |
B |
1451 |
1428 |
14.90 |
|
|
|
| 23 |
B |
1426 |
1405 |
0.33 |
|
|
|
| 24 |
B |
1399 |
1378 |
0.23 |
|
|
|
| 25 |
B |
1140 |
1122 |
2.94 |
|
|
|
| 26 |
B |
1105 |
1088 |
14.59 |
|
|
|
| 27 |
B |
976 |
961 |
0.15 |
|
|
|
| 28 |
B |
737 |
726 |
31.13 |
|
|
|
| 29 |
B |
496 |
488 |
1.99 |
|
|
|
| 30 |
B |
215 |
211 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23452.0 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 23093.2 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 B97D3/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.109 |
|
|
|
| 2 |
N |
-0.109 |
|
|
|
| 3 |
C |
-0.383 |
|
|
|
| 4 |
C |
-0.383 |
|
|
|
| 5 |
H |
-0.016 |
|
|
|
| 6 |
H |
-0.016 |
|
|
|
| 7 |
H |
0.131 |
|
|
|
| 8 |
H |
0.180 |
|
|
|
| 9 |
H |
0.197 |
|
|
|
| 10 |
H |
0.131 |
|
|
|
| 11 |
H |
0.180 |
|
|
|
| 12 |
H |
0.197 |
|
|
|
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 |
1.498 |
1.498 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.348 |
-1.626 |
0.000 |
| y |
-1.626 |
-26.412 |
0.000 |
| z |
0.000 |
0.000 |
-30.261 |
|
| Traceless |
| | x | y | z |
| x |
3.988 |
-1.626 |
0.000 |
| y |
-1.626 |
0.893 |
0.000 |
| z |
0.000 |
0.000 |
-4.881 |
|
| Polar |
| 3z2-r2 | -9.763 |
| x2-y2 | 2.063 |
| xy | -1.626 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.528 |
-0.095 |
0.000 |
| y |
-0.095 |
8.478 |
0.000 |
| z |
0.000 |
0.000 |
7.285 |
<r2> (average value of r
2) Å
2
| <r2> |
92.704 |
| (<r2>)1/2 |
9.628 |