Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3239 |
3197 |
0.72 |
|
|
|
2 |
A' |
3215 |
3173 |
0.42 |
|
|
|
3 |
A' |
3201 |
3159 |
3.00 |
|
|
|
4 |
A' |
1524 |
1504 |
8.81 |
|
|
|
5 |
A' |
1483 |
1463 |
27.61 |
|
|
|
6 |
A' |
1319 |
1302 |
3.54 |
|
|
|
7 |
A' |
1246 |
1230 |
0.18 |
|
|
|
8 |
A' |
1128 |
1113 |
12.20 |
|
|
|
9 |
A' |
1096 |
1082 |
7.51 |
|
|
|
10 |
A' |
1050 |
1037 |
35.88 |
|
|
|
11 |
A' |
1039 |
1025 |
12.19 |
|
|
|
12 |
A' |
902 |
890 |
29.77 |
|
|
|
13 |
A' |
897 |
886 |
8.40 |
|
|
|
14 |
A" |
844 |
833 |
3.59 |
|
|
|
15 |
A" |
798 |
787 |
28.05 |
|
|
|
16 |
A" |
727 |
718 |
30.72 |
|
|
|
17 |
A" |
650 |
641 |
23.92 |
|
|
|
18 |
A" |
611 |
603 |
4.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12484.1 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 12321.8 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.506 |
|
|
|
2 |
C |
0.600 |
|
|
|
3 |
N |
-0.834 |
|
|
|
4 |
C |
0.137 |
|
|
|
5 |
C |
0.158 |
|
|
|
6 |
H |
0.149 |
|
|
|
7 |
H |
0.144 |
|
|
|
8 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.291 |
-0.799 |
0.000 |
1.518 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.516 |
-1.302 |
0.000 |
y |
-1.302 |
-22.967 |
0.000 |
z |
0.000 |
0.000 |
-30.036 |
|
Traceless |
| x | y | z |
x |
-5.015 |
-1.302 |
0.000 |
y |
-1.302 |
7.809 |
0.000 |
z |
0.000 |
0.000 |
-2.794 |
|
Polar |
3z2-r2 | -5.589 |
x2-y2 | -8.549 |
xy | -1.302 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.203 |
0.157 |
0.000 |
y |
0.157 |
7.981 |
0.000 |
z |
0.000 |
0.000 |
4.585 |
<r2> (average value of r
2) Å
2
<r2> |
76.427 |
(<r2>)1/2 |
8.742 |