Vibrational Frequencies calculated at wB97X-D/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3739 |
3739 |
67.52 |
|
|
|
2 |
A1 |
3306 |
3306 |
0.00 |
|
|
|
3 |
A1 |
3277 |
3277 |
4.51 |
|
|
|
4 |
A1 |
1533 |
1533 |
8.51 |
|
|
|
5 |
A1 |
1438 |
1438 |
4.30 |
|
|
|
6 |
A1 |
1193 |
1193 |
3.03 |
|
|
|
7 |
A1 |
1111 |
1111 |
11.72 |
|
|
|
8 |
A1 |
1043 |
1043 |
22.97 |
|
|
|
9 |
A1 |
902 |
902 |
0.06 |
|
|
|
10 |
A2 |
894 |
894 |
0.00 |
|
|
|
11 |
A2 |
701 |
701 |
0.00 |
|
|
|
12 |
A2 |
635 |
635 |
0.00 |
|
|
|
13 |
B1 |
844 |
844 |
7.32 |
|
|
|
14 |
B1 |
750 |
750 |
107.30 |
|
|
|
15 |
B1 |
651 |
651 |
0.53 |
|
|
|
16 |
B1 |
503 |
503 |
76.25 |
|
|
|
17 |
B2 |
3301 |
3301 |
4.56 |
|
|
|
18 |
B2 |
3264 |
3264 |
3.57 |
|
|
|
19 |
B2 |
1603 |
1603 |
5.00 |
|
|
|
20 |
B2 |
1490 |
1490 |
6.92 |
|
|
|
21 |
B2 |
1318 |
1318 |
2.64 |
|
|
|
22 |
B2 |
1183 |
1183 |
2.93 |
|
|
|
23 |
B2 |
1080 |
1080 |
22.21 |
|
|
|
24 |
B2 |
879 |
879 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18319.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18319.6 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.259 |
|
|
|
2 |
H |
0.290 |
|
|
|
3 |
C |
-0.104 |
|
|
|
4 |
C |
-0.104 |
|
|
|
5 |
C |
-0.177 |
|
|
|
6 |
C |
-0.177 |
|
|
|
7 |
H |
0.142 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
H |
0.123 |
|
|
|
10 |
H |
0.123 |
|
|
|
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 |
1.902 |
1.902 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.651 |
0.000 |
0.000 |
y |
0.000 |
-26.128 |
0.000 |
z |
0.000 |
0.000 |
-23.010 |
|
Traceless |
| x | y | z |
x |
-8.082 |
0.000 |
0.000 |
y |
0.000 |
1.703 |
0.000 |
z |
0.000 |
0.000 |
6.380 |
|
Polar |
3z2-r2 | 12.760 |
x2-y2 | -6.523 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.267 |
0.000 |
0.000 |
y |
0.000 |
7.953 |
0.000 |
z |
0.000 |
0.000 |
7.832 |
<r2> (average value of r
2) Å
2
<r2> |
84.608 |
(<r2>)1/2 |
9.198 |