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 |
3907 |
3737 |
19.24 |
|
|
|
2 |
A |
3631 |
3473 |
1.50 |
|
|
|
3 |
A |
3545 |
3391 |
0.36 |
|
|
|
4 |
A |
3132 |
2995 |
34.27 |
|
|
|
5 |
A |
3041 |
2909 |
68.17 |
|
|
|
6 |
A |
1678 |
1605 |
31.38 |
|
|
|
7 |
A |
1519 |
1453 |
0.10 |
|
|
|
8 |
A |
1445 |
1382 |
41.64 |
|
|
|
9 |
A |
1396 |
1336 |
1.63 |
|
|
|
10 |
A |
1384 |
1324 |
4.51 |
|
|
|
11 |
A |
1184 |
1132 |
32.04 |
|
|
|
12 |
A |
1124 |
1075 |
33.48 |
|
|
|
13 |
A |
1041 |
996 |
229.98 |
|
|
|
14 |
A |
932 |
891 |
3.51 |
|
|
|
15 |
A |
829 |
793 |
163.81 |
|
|
|
16 |
A |
488 |
467 |
55.59 |
|
|
|
17 |
A |
414 |
396 |
110.74 |
|
|
|
18 |
A |
303 |
290 |
67.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15496.2 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 14822.1 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 |
N |
-0.480 |
|
|
|
2 |
C |
0.039 |
|
|
|
3 |
O |
-0.401 |
|
|
|
4 |
H |
0.201 |
|
|
|
5 |
H |
0.189 |
|
|
|
6 |
H |
0.107 |
|
|
|
7 |
H |
0.123 |
|
|
|
8 |
H |
0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.346 |
-1.175 |
1.278 |
1.770 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.453 |
-1.443 |
-1.934 |
y |
-1.443 |
-16.922 |
-1.408 |
z |
-1.934 |
-1.408 |
-16.520 |
|
Traceless |
| x | y | z |
x |
-6.733 |
-1.443 |
-1.934 |
y |
-1.443 |
3.065 |
-1.408 |
z |
-1.934 |
-1.408 |
3.668 |
|
Polar |
3z2-r2 | 7.336 |
x2-y2 | -6.532 |
xy | -1.443 |
xz | -1.934 |
yz | -1.408 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.668 |
-0.088 |
-0.083 |
y |
-0.088 |
3.490 |
-0.157 |
z |
-0.083 |
-0.157 |
3.482 |
<r2> (average value of r
2) Å
2
<r2> |
49.332 |
(<r2>)1/2 |
7.024 |