Vibrational Frequencies calculated at B97D3/STO-3G
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' |
3420 |
3420 |
0.76 |
34.49 |
0.72 |
0.84 |
2 |
A' |
3250 |
3250 |
1.58 |
12.36 |
0.08 |
0.15 |
3 |
A' |
3243 |
3243 |
0.02 |
81.22 |
0.05 |
0.10 |
4 |
A' |
2305 |
2305 |
8.88 |
20.90 |
0.25 |
0.40 |
5 |
A' |
1649 |
1649 |
3.52 |
9.17 |
0.74 |
0.85 |
6 |
A' |
1595 |
1595 |
2.26 |
20.54 |
0.74 |
0.85 |
7 |
A' |
1533 |
1533 |
0.41 |
4.07 |
0.75 |
0.86 |
8 |
A' |
1420 |
1420 |
5.07 |
7.66 |
0.68 |
0.81 |
9 |
A' |
1150 |
1150 |
4.25 |
2.78 |
0.21 |
0.35 |
10 |
A' |
1061 |
1061 |
0.63 |
5.50 |
0.52 |
0.69 |
11 |
A' |
851 |
851 |
0.04 |
3.68 |
0.20 |
0.33 |
12 |
A' |
532 |
532 |
1.00 |
0.92 |
0.29 |
0.45 |
13 |
A' |
205 |
205 |
1.76 |
1.64 |
0.73 |
0.84 |
14 |
A" |
3425 |
3425 |
0.78 |
18.19 |
0.75 |
0.86 |
15 |
A" |
3343 |
3343 |
0.08 |
42.17 |
0.75 |
0.86 |
16 |
A" |
1642 |
1642 |
3.95 |
17.48 |
0.75 |
0.86 |
17 |
A" |
1350 |
1350 |
0.01 |
11.36 |
0.75 |
0.86 |
18 |
A" |
1169 |
1169 |
0.33 |
0.61 |
0.75 |
0.86 |
19 |
A" |
833 |
833 |
5.58 |
0.21 |
0.75 |
0.86 |
20 |
A" |
366 |
366 |
0.09 |
1.59 |
0.75 |
0.86 |
21 |
A" |
206 |
206 |
0.43 |
0.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17274.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17274.7 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 B97D3/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.205 |
|
|
|
2 |
C |
-0.130 |
|
|
|
3 |
C |
0.058 |
|
|
|
4 |
N |
-0.184 |
|
|
|
5 |
H |
0.083 |
|
|
|
6 |
H |
0.085 |
|
|
|
7 |
H |
0.085 |
|
|
|
8 |
H |
0.103 |
|
|
|
9 |
H |
0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.728 |
2.544 |
0.000 |
3.075 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.807 |
-3.015 |
0.000 |
y |
-3.015 |
-25.309 |
0.000 |
z |
0.000 |
0.000 |
-22.180 |
|
Traceless |
| x | y | z |
x |
-1.062 |
-3.015 |
0.000 |
y |
-3.015 |
-1.816 |
0.000 |
z |
0.000 |
0.000 |
2.878 |
|
Polar |
3z2-r2 | 5.756 |
x2-y2 | 0.503 |
xy | -3.015 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.861 |
0.979 |
0.000 |
y |
0.979 |
3.461 |
0.000 |
z |
0.000 |
0.000 |
2.012 |
<r2> (average value of r
2) Å
2
<r2> |
90.717 |
(<r2>)1/2 |
9.525 |