Vibrational Frequencies calculated at PBE1PBE/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' |
3323 |
3185 |
1.06 |
|
|
|
2 |
A' |
3299 |
3162 |
0.47 |
|
|
|
3 |
A' |
3283 |
3147 |
3.54 |
|
|
|
4 |
A' |
1611 |
1544 |
18.62 |
|
|
|
5 |
A' |
1563 |
1498 |
25.69 |
|
|
|
6 |
A' |
1384 |
1326 |
3.40 |
|
|
|
7 |
A' |
1281 |
1228 |
0.34 |
|
|
|
8 |
A' |
1192 |
1142 |
25.34 |
|
|
|
9 |
A' |
1158 |
1110 |
12.21 |
|
|
|
10 |
A' |
1121 |
1074 |
4.88 |
|
|
|
11 |
A' |
1098 |
1053 |
40.61 |
|
|
|
12 |
A' |
941 |
902 |
19.24 |
|
|
|
13 |
A' |
925 |
887 |
16.80 |
|
|
|
14 |
A" |
878 |
841 |
1.49 |
|
|
|
15 |
A" |
844 |
809 |
25.23 |
|
|
|
16 |
A" |
765 |
733 |
36.22 |
|
|
|
17 |
A" |
674 |
646 |
27.79 |
|
|
|
18 |
A" |
637 |
611 |
5.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12987.4 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 12448.4 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.214 |
|
|
|
2 |
C |
0.085 |
|
|
|
3 |
N |
-0.304 |
|
|
|
4 |
C |
-0.167 |
|
|
|
5 |
C |
-0.105 |
|
|
|
6 |
H |
0.244 |
|
|
|
7 |
H |
0.224 |
|
|
|
8 |
H |
0.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.338 |
-0.799 |
0.000 |
1.559 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.955 |
-1.227 |
0.000 |
y |
-1.227 |
-22.425 |
0.000 |
z |
0.000 |
0.000 |
-29.840 |
|
Traceless |
| x | y | z |
x |
-4.823 |
-1.227 |
0.000 |
y |
-1.227 |
7.973 |
0.000 |
z |
0.000 |
0.000 |
-3.150 |
|
Polar |
3z2-r2 | -6.299 |
x2-y2 | -8.531 |
xy | -1.227 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.906 |
0.043 |
0.000 |
y |
0.043 |
6.643 |
0.000 |
z |
0.000 |
0.000 |
3.027 |
<r2> (average value of r
2) Å
2
<r2> |
75.174 |
(<r2>)1/2 |
8.670 |