Vibrational Frequencies calculated at B3LYP/6-31G*
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' |
3322 |
3190 |
0.65 |
|
|
|
2 |
A' |
3300 |
3169 |
0.42 |
|
|
|
3 |
A' |
3282 |
3152 |
3.36 |
|
|
|
4 |
A' |
1594 |
1531 |
12.63 |
|
|
|
5 |
A' |
1545 |
1484 |
26.33 |
|
|
|
6 |
A' |
1373 |
1319 |
4.63 |
|
|
|
7 |
A' |
1285 |
1234 |
0.18 |
|
|
|
8 |
A' |
1179 |
1132 |
20.82 |
|
|
|
9 |
A' |
1133 |
1088 |
10.97 |
|
|
|
10 |
A' |
1111 |
1067 |
7.50 |
|
|
|
11 |
A' |
1082 |
1040 |
35.02 |
|
|
|
12 |
A' |
928 |
891 |
16.09 |
|
|
|
13 |
A' |
916 |
879 |
20.06 |
|
|
|
14 |
A" |
866 |
832 |
2.82 |
|
|
|
15 |
A" |
827 |
794 |
20.06 |
|
|
|
16 |
A" |
755 |
725 |
22.68 |
|
|
|
17 |
A" |
666 |
640 |
23.16 |
|
|
|
18 |
A" |
627 |
602 |
4.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12895.1 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12383.1 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.383 |
|
|
|
2 |
C |
0.251 |
|
|
|
3 |
N |
-0.402 |
|
|
|
4 |
C |
-0.034 |
|
|
|
5 |
C |
0.066 |
|
|
|
6 |
H |
0.176 |
|
|
|
7 |
H |
0.155 |
|
|
|
8 |
H |
0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.285 |
-0.828 |
0.000 |
1.528 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.811 |
-1.154 |
0.000 |
y |
-1.154 |
-22.393 |
0.000 |
z |
0.000 |
0.000 |
-29.284 |
|
Traceless |
| x | y | z |
x |
-4.972 |
-1.154 |
0.000 |
y |
-1.154 |
7.655 |
0.000 |
z |
0.000 |
0.000 |
-2.683 |
|
Polar |
3z2-r2 | -5.365 |
x2-y2 | -8.418 |
xy | -1.154 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.729 |
0.022 |
0.000 |
y |
0.022 |
6.543 |
0.000 |
z |
0.000 |
0.000 |
2.484 |
<r2> (average value of r
2) Å
2
<r2> |
75.709 |
(<r2>)1/2 |
8.701 |