Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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 |
3593 |
3423 |
0.92 |
|
|
|
2 |
A |
3146 |
2997 |
2.39 |
|
|
|
3 |
A |
3097 |
2950 |
4.62 |
|
|
|
4 |
A |
3013 |
2870 |
130.44 |
|
|
|
5 |
A |
1555 |
1482 |
2.75 |
|
|
|
6 |
A |
1537 |
1464 |
0.30 |
|
|
|
7 |
A |
1508 |
1436 |
0.03 |
|
|
|
8 |
A |
1464 |
1395 |
0.00 |
|
|
|
9 |
A |
1285 |
1224 |
10.66 |
|
|
|
10 |
A |
1176 |
1121 |
0.87 |
|
|
|
11 |
A |
1161 |
1106 |
0.10 |
|
|
|
12 |
A |
949 |
904 |
10.96 |
|
|
|
13 |
A |
748 |
713 |
179.61 |
|
|
|
14 |
A |
357 |
340 |
11.07 |
|
|
|
15 |
A |
326 |
311 |
0.22 |
|
|
|
16 |
A |
198 |
189 |
0.18 |
|
|
|
17 |
B |
3608 |
3437 |
3.92 |
|
|
|
18 |
B |
3146 |
2996 |
53.51 |
|
|
|
19 |
B |
3098 |
2951 |
69.66 |
|
|
|
20 |
B |
3000 |
2858 |
10.80 |
|
|
|
21 |
B |
1534 |
1461 |
15.99 |
|
|
|
22 |
B |
1501 |
1430 |
17.44 |
|
|
|
23 |
B |
1472 |
1402 |
0.78 |
|
|
|
24 |
B |
1451 |
1382 |
1.85 |
|
|
|
25 |
B |
1192 |
1136 |
5.45 |
|
|
|
26 |
B |
1149 |
1095 |
16.23 |
|
|
|
27 |
B |
1050 |
1001 |
0.22 |
|
|
|
28 |
B |
746 |
711 |
40.23 |
|
|
|
29 |
B |
524 |
499 |
3.20 |
|
|
|
30 |
B |
232 |
221 |
1.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24407.4 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 23250.5 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.355 |
|
|
|
2 |
N |
-0.355 |
|
|
|
3 |
C |
-0.393 |
|
|
|
4 |
C |
-0.393 |
|
|
|
5 |
H |
0.305 |
|
|
|
6 |
H |
0.305 |
|
|
|
7 |
H |
0.158 |
|
|
|
8 |
H |
0.131 |
|
|
|
9 |
H |
0.153 |
|
|
|
10 |
H |
0.158 |
|
|
|
11 |
H |
0.131 |
|
|
|
12 |
H |
0.153 |
|
|
|
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 |
1.713 |
1.713 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.084 |
-1.854 |
0.000 |
y |
-1.854 |
-25.928 |
0.000 |
z |
0.000 |
0.000 |
-30.203 |
|
Traceless |
| x | y | z |
x |
3.982 |
-1.854 |
0.000 |
y |
-1.854 |
1.216 |
0.000 |
z |
0.000 |
0.000 |
-5.197 |
|
Polar |
3z2-r2 | -10.395 |
x2-y2 | 1.844 |
xy | -1.854 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.644 |
-0.121 |
0.000 |
y |
-0.121 |
7.084 |
0.000 |
z |
0.000 |
0.000 |
6.159 |
<r2> (average value of r
2) Å
2
<r2> |
91.659 |
(<r2>)1/2 |
9.574 |