Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3736 |
3558 |
25.67 |
|
|
|
2 |
A |
3730 |
3552 |
32.27 |
|
|
|
3 |
A |
3618 |
3446 |
11.73 |
|
|
|
4 |
A |
3613 |
3441 |
30.29 |
|
|
|
5 |
A |
3576 |
3405 |
6.95 |
|
|
|
6 |
A |
1773 |
1688 |
395.93 |
|
|
|
7 |
A |
1658 |
1579 |
175.38 |
|
|
|
8 |
A |
1644 |
1566 |
44.60 |
|
|
|
9 |
A |
1477 |
1407 |
120.20 |
|
|
|
10 |
A |
1198 |
1141 |
29.67 |
|
|
|
11 |
A |
1139 |
1084 |
74.47 |
|
|
|
12 |
A |
1103 |
1051 |
10.52 |
|
|
|
13 |
A |
966 |
920 |
16.33 |
|
|
|
14 |
A |
806 |
768 |
54.78 |
|
|
|
15 |
A |
766 |
730 |
161.42 |
|
|
|
16 |
A |
634 |
604 |
202.69 |
|
|
|
17 |
A |
569 |
541 |
254.51 |
|
|
|
18 |
A |
551 |
525 |
30.03 |
|
|
|
19 |
A |
489 |
466 |
0.50 |
|
|
|
20 |
A |
399 |
380 |
21.14 |
|
|
|
21 |
A |
352 |
336 |
49.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16899.0 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 16092.9 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.284 |
|
|
|
2 |
N |
-0.544 |
|
|
|
3 |
N |
-0.613 |
|
|
|
4 |
N |
-0.599 |
|
|
|
5 |
H |
0.233 |
|
|
|
6 |
H |
0.299 |
|
|
|
7 |
H |
0.310 |
|
|
|
8 |
H |
0.327 |
|
|
|
9 |
H |
0.304 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.053 |
-2.850 |
-0.033 |
3.039 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.525 |
-1.431 |
3.063 |
y |
-1.431 |
-26.877 |
0.320 |
z |
3.063 |
0.320 |
-27.546 |
|
Traceless |
| x | y | z |
x |
9.687 |
-1.431 |
3.063 |
y |
-1.431 |
-4.341 |
0.320 |
z |
3.063 |
0.320 |
-5.345 |
|
Polar |
3z2-r2 | -10.691 |
x2-y2 | 9.352 |
xy | -1.431 |
xz | 3.063 |
yz | 0.320 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.793 |
-0.276 |
-0.025 |
y |
-0.276 |
6.987 |
0.001 |
z |
-0.025 |
0.001 |
4.071 |
<r2> (average value of r
2) Å
2
<r2> |
73.140 |
(<r2>)1/2 |
8.552 |