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 |
3625 |
3453 |
1.40 |
|
|
|
2 |
A |
3530 |
3362 |
2.75 |
|
|
|
3 |
A |
3170 |
3019 |
0.01 |
|
|
|
4 |
A |
1801 |
1716 |
0.30 |
|
|
|
5 |
A |
1637 |
1559 |
20.08 |
|
|
|
6 |
A |
1333 |
1270 |
0.52 |
|
|
|
7 |
A |
1297 |
1236 |
0.00 |
|
|
|
8 |
A |
1056 |
1006 |
0.35 |
|
|
|
9 |
A |
937 |
893 |
63.32 |
|
|
|
10 |
A |
838 |
799 |
118.36 |
|
|
|
11 |
A |
563 |
537 |
0.78 |
|
|
|
12 |
A |
330 |
315 |
1.40 |
|
|
|
13 |
A |
256 |
244 |
15.28 |
|
|
|
14 |
B |
3624 |
3452 |
3.12 |
|
|
|
15 |
B |
3528 |
3361 |
0.27 |
|
|
|
16 |
B |
3169 |
3019 |
49.32 |
|
|
|
17 |
B |
1646 |
1568 |
43.61 |
|
|
|
18 |
B |
1389 |
1323 |
10.80 |
|
|
|
19 |
B |
1207 |
1150 |
110.72 |
|
|
|
20 |
B |
1135 |
1081 |
0.55 |
|
|
|
21 |
B |
826 |
787 |
160.99 |
|
|
|
22 |
B |
762 |
726 |
256.44 |
|
|
|
23 |
B |
351 |
335 |
34.91 |
|
|
|
24 |
B |
258 |
246 |
103.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19134.2 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 18227.2 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.038 |
|
|
|
2 |
C |
-0.038 |
|
|
|
3 |
N |
-0.166 |
|
|
|
4 |
N |
-0.166 |
|
|
|
5 |
H |
0.012 |
|
|
|
6 |
H |
0.012 |
|
|
|
7 |
H |
0.088 |
|
|
|
8 |
H |
0.088 |
|
|
|
9 |
H |
0.104 |
|
|
|
10 |
H |
0.104 |
|
|
|
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 |
2.228 |
2.228 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.568 |
-1.635 |
0.000 |
y |
-1.635 |
-22.436 |
0.000 |
z |
0.000 |
0.000 |
-27.536 |
|
Traceless |
| x | y | z |
x |
4.418 |
-1.635 |
0.000 |
y |
-1.635 |
1.615 |
0.000 |
z |
0.000 |
0.000 |
-6.034 |
|
Polar |
3z2-r2 | -12.068 |
x2-y2 | 1.869 |
xy | -1.635 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.332 |
0.176 |
0.000 |
y |
0.176 |
8.452 |
0.000 |
z |
0.000 |
0.000 |
2.981 |
<r2> (average value of r
2) Å
2
<r2> |
97.583 |
(<r2>)1/2 |
9.878 |