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 |
3742 |
3563 |
23.71 |
|
|
|
2 |
A |
3624 |
3451 |
17.53 |
|
|
|
3 |
A |
3287 |
3130 |
12.74 |
|
|
|
4 |
A |
3209 |
3056 |
9.36 |
|
|
|
5 |
A |
3186 |
3034 |
9.10 |
|
|
|
6 |
A |
1745 |
1662 |
208.21 |
|
|
|
7 |
A |
1667 |
1587 |
32.16 |
|
|
|
8 |
A |
1460 |
1391 |
2.48 |
|
|
|
9 |
A |
1342 |
1278 |
11.18 |
|
|
|
10 |
A |
1301 |
1239 |
53.32 |
|
|
|
11 |
A |
1088 |
1037 |
20.38 |
|
|
|
12 |
A |
1003 |
955 |
25.37 |
|
|
|
13 |
A |
971 |
925 |
3.68 |
|
|
|
14 |
A |
832 |
792 |
98.76 |
|
|
|
15 |
A |
707 |
673 |
7.11 |
|
|
|
16 |
A |
553 |
527 |
295.55 |
|
|
|
17 |
A |
474 |
451 |
4.62 |
|
|
|
18 |
A |
343 |
327 |
60.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15265.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 14537.7 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.410 |
|
|
|
2 |
C |
-0.041 |
|
|
|
3 |
N |
-0.581 |
|
|
|
4 |
H |
0.133 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
H |
0.148 |
|
|
|
7 |
H |
0.301 |
|
|
|
8 |
H |
0.301 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.298 |
0.006 |
0.988 |
1.631 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.419 |
0.166 |
-2.136 |
y |
0.166 |
-16.234 |
-0.153 |
z |
-2.136 |
-0.153 |
-23.141 |
|
Traceless |
| x | y | z |
x |
2.268 |
0.166 |
-2.136 |
y |
0.166 |
4.046 |
-0.153 |
z |
-2.136 |
-0.153 |
-6.315 |
|
Polar |
3z2-r2 | -12.629 |
x2-y2 | -1.185 |
xy | 0.166 |
xz | -2.136 |
yz | -0.153 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.085 |
-0.627 |
0.098 |
y |
-0.627 |
4.562 |
-0.007 |
z |
0.098 |
-0.007 |
3.765 |
<r2> (average value of r
2) Å
2
<r2> |
50.024 |
(<r2>)1/2 |
7.073 |