Vibrational Frequencies calculated at wB97X-D/TZVP
| 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 |
3575 |
3414 |
0.08 |
|
|
|
| 2 |
A |
3134 |
2993 |
2.78 |
|
|
|
| 3 |
A |
3087 |
2948 |
4.06 |
|
|
|
| 4 |
A |
3006 |
2871 |
118.43 |
|
|
|
| 5 |
A |
1561 |
1491 |
1.99 |
|
|
|
| 6 |
A |
1529 |
1460 |
0.81 |
|
|
|
| 7 |
A |
1501 |
1434 |
0.03 |
|
|
|
| 8 |
A |
1461 |
1395 |
0.00 |
|
|
|
| 9 |
A |
1279 |
1221 |
11.54 |
|
|
|
| 10 |
A |
1168 |
1115 |
0.91 |
|
|
|
| 11 |
A |
1155 |
1103 |
0.34 |
|
|
|
| 12 |
A |
949 |
907 |
13.00 |
|
|
|
| 13 |
A |
745 |
711 |
173.20 |
|
|
|
| 14 |
A |
350 |
335 |
11.08 |
|
|
|
| 15 |
A |
300 |
286 |
0.10 |
|
|
|
| 16 |
A |
197 |
188 |
0.20 |
|
|
|
| 17 |
B |
3591 |
3430 |
3.10 |
|
|
|
| 18 |
B |
3133 |
2992 |
53.33 |
|
|
|
| 19 |
B |
3088 |
2949 |
66.59 |
|
|
|
| 20 |
B |
2993 |
2858 |
9.29 |
|
|
|
| 21 |
B |
1532 |
1463 |
13.72 |
|
|
|
| 22 |
B |
1493 |
1425 |
16.02 |
|
|
|
| 23 |
B |
1473 |
1407 |
0.20 |
|
|
|
| 24 |
B |
1450 |
1385 |
2.11 |
|
|
|
| 25 |
B |
1190 |
1136 |
5.77 |
|
|
|
| 26 |
B |
1148 |
1096 |
14.56 |
|
|
|
| 27 |
B |
1046 |
999 |
0.02 |
|
|
|
| 28 |
B |
746 |
712 |
38.03 |
|
|
|
| 29 |
B |
524 |
500 |
3.40 |
|
|
|
| 30 |
B |
222 |
212 |
1.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24312.7 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 23218.6 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 wB97X-D/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.264 |
|
|
|
| 2 |
N |
-0.264 |
|
|
|
| 3 |
C |
-0.316 |
|
|
|
| 4 |
C |
-0.316 |
|
|
|
| 5 |
H |
0.215 |
|
|
|
| 6 |
H |
0.215 |
|
|
|
| 7 |
H |
0.131 |
|
|
|
| 8 |
H |
0.111 |
|
|
|
| 9 |
H |
0.123 |
|
|
|
| 10 |
H |
0.131 |
|
|
|
| 11 |
H |
0.111 |
|
|
|
| 12 |
H |
0.123 |
|
|
|
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 |
1.587 |
1.587 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.958 |
-1.802 |
0.000 |
| y |
-1.802 |
-25.747 |
0.000 |
| z |
0.000 |
0.000 |
-29.788 |
|
| Traceless |
| | x | y | z |
| x |
3.809 |
-1.802 |
0.000 |
| y |
-1.802 |
1.126 |
0.000 |
| z |
0.000 |
0.000 |
-4.936 |
|
| Polar |
| 3z2-r2 | -9.871 |
| x2-y2 | 1.788 |
| xy | -1.802 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.689 |
-0.152 |
0.000 |
| y |
-0.152 |
7.026 |
0.000 |
| z |
0.000 |
0.000 |
5.862 |
<r2> (average value of r
2) Å
2
| <r2> |
91.237 |
| (<r2>)1/2 |
9.552 |