Vibrational Frequencies calculated at B97D3/6-311G*
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' |
3719 |
3719 |
27.92 |
|
|
|
2 |
A' |
3441 |
3441 |
1.10 |
|
|
|
3 |
A' |
2932 |
2932 |
105.70 |
|
|
|
4 |
A' |
1722 |
1722 |
172.05 |
|
|
|
5 |
A' |
1409 |
1409 |
12.54 |
|
|
|
6 |
A' |
1319 |
1319 |
152.89 |
|
|
|
7 |
A' |
1184 |
1184 |
76.11 |
|
|
|
8 |
A' |
1034 |
1034 |
211.83 |
|
|
|
9 |
A' |
609 |
609 |
1.11 |
|
|
|
10 |
A" |
1002 |
1002 |
5.83 |
|
|
|
11 |
A" |
811 |
811 |
72.46 |
|
|
|
12 |
A" |
406 |
406 |
71.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9793.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9793.5 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 B97D3/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.093 |
|
|
|
2 |
O |
-0.436 |
|
|
|
3 |
N |
-0.463 |
|
|
|
4 |
H |
0.147 |
|
|
|
5 |
H |
0.386 |
|
|
|
6 |
H |
0.273 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.086 |
3.199 |
0.000 |
3.819 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.662 |
1.270 |
0.000 |
y |
1.270 |
-17.895 |
0.000 |
z |
0.000 |
0.000 |
-18.728 |
|
Traceless |
| x | y | z |
x |
4.649 |
1.270 |
0.000 |
y |
1.270 |
-1.699 |
0.000 |
z |
0.000 |
0.000 |
-2.950 |
|
Polar |
3z2-r2 | -5.900 |
x2-y2 | 4.232 |
xy | 1.270 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.069 |
0.004 |
0.000 |
y |
0.004 |
3.091 |
0.000 |
z |
0.000 |
0.000 |
1.753 |
<r2> (average value of r
2) Å
2
<r2> |
41.495 |
(<r2>)1/2 |
6.442 |