Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3782 |
3618 |
39.27 |
|
|
|
2 |
A |
3643 |
3485 |
37.52 |
|
|
|
3 |
A |
3167 |
3029 |
9.99 |
|
|
|
4 |
A |
3143 |
3006 |
15.34 |
|
|
|
5 |
A |
3066 |
2932 |
7.24 |
|
|
|
6 |
A |
1834 |
1754 |
365.40 |
|
|
|
7 |
A |
1636 |
1564 |
124.76 |
|
|
|
8 |
A |
1502 |
1437 |
13.62 |
|
|
|
9 |
A |
1477 |
1413 |
9.60 |
|
|
|
10 |
A |
1414 |
1352 |
97.49 |
|
|
|
11 |
A |
1361 |
1302 |
85.34 |
|
|
|
12 |
A |
1136 |
1087 |
0.60 |
|
|
|
13 |
A |
1060 |
1014 |
6.87 |
|
|
|
14 |
A |
996 |
953 |
8.36 |
|
|
|
15 |
A |
855 |
818 |
2.03 |
|
|
|
16 |
A |
677 |
648 |
12.93 |
|
|
|
17 |
A |
556 |
532 |
14.86 |
|
|
|
18 |
A |
525 |
502 |
7.78 |
|
|
|
19 |
A |
439 |
420 |
4.27 |
|
|
|
20 |
A |
216 |
207 |
212.87 |
|
|
|
21 |
A |
83 |
80 |
6.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16284.0 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15575.7 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.353 |
|
|
|
2 |
C |
0.308 |
|
|
|
3 |
N |
-0.482 |
|
|
|
4 |
O |
-0.368 |
|
|
|
5 |
H |
0.153 |
|
|
|
6 |
H |
0.110 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.246 |
|
|
|
9 |
H |
0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.086 |
-3.817 |
0.126 |
3.820 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.238 |
-2.313 |
0.111 |
y |
-2.313 |
-25.714 |
-0.139 |
z |
0.111 |
-0.139 |
-24.696 |
|
Traceless |
| x | y | z |
x |
4.967 |
-2.313 |
0.111 |
y |
-2.313 |
-3.247 |
-0.139 |
z |
0.111 |
-0.139 |
-1.720 |
|
Polar |
3z2-r2 | -3.440 |
x2-y2 | 5.476 |
xy | -2.313 |
xz | 0.111 |
yz | -0.139 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.284 |
-0.168 |
-0.000 |
y |
-0.168 |
5.483 |
-0.000 |
z |
-0.000 |
-0.000 |
3.336 |
<r2> (average value of r
2) Å
2
<r2> |
74.755 |
(<r2>)1/2 |
8.646 |