Vibrational Frequencies calculated at B3LYPultrafine/6-31G(2df,p)
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' |
3293 |
3178 |
0.07 |
104.03 |
0.11 |
0.20 |
2 |
A' |
3265 |
3151 |
0.02 |
55.62 |
0.59 |
0.75 |
3 |
A' |
3247 |
3133 |
1.49 |
87.19 |
0.39 |
0.56 |
4 |
A' |
1603 |
1547 |
8.33 |
1.31 |
0.10 |
0.18 |
5 |
A' |
1463 |
1412 |
29.00 |
28.36 |
0.29 |
0.45 |
6 |
A' |
1403 |
1354 |
7.76 |
1.67 |
0.26 |
0.42 |
7 |
A' |
1251 |
1207 |
6.03 |
11.79 |
0.21 |
0.35 |
8 |
A' |
1162 |
1122 |
18.89 |
3.90 |
0.59 |
0.74 |
9 |
A' |
1128 |
1088 |
7.85 |
9.61 |
0.13 |
0.23 |
10 |
A' |
1049 |
1012 |
5.37 |
3.99 |
0.62 |
0.77 |
11 |
A' |
935 |
902 |
11.51 |
3.40 |
0.53 |
0.69 |
12 |
A' |
922 |
890 |
0.97 |
1.46 |
0.60 |
0.75 |
13 |
A' |
897 |
866 |
22.92 |
5.08 |
0.16 |
0.27 |
14 |
A" |
917 |
885 |
3.95 |
1.78 |
0.75 |
0.86 |
15 |
A" |
872 |
841 |
0.21 |
0.16 |
0.75 |
0.86 |
16 |
A" |
793 |
766 |
42.75 |
1.02 |
0.75 |
0.86 |
17 |
A" |
652 |
629 |
2.99 |
0.37 |
0.75 |
0.86 |
18 |
A" |
611 |
590 |
11.46 |
1.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12731.4 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12285.8 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 B3LYPultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.247 |
|
|
|
2 |
C |
0.036 |
|
|
|
3 |
C |
0.080 |
|
|
|
4 |
N |
-0.129 |
|
|
|
5 |
O |
-0.154 |
|
|
|
6 |
H |
0.125 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
H |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.447 |
1.486 |
0.000 |
2.863 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.001 |
-2.484 |
0.000 |
y |
-2.484 |
-24.768 |
0.000 |
z |
0.000 |
0.000 |
-29.290 |
|
Traceless |
| x | y | z |
x |
-0.972 |
-2.484 |
0.000 |
y |
-2.484 |
3.877 |
0.000 |
z |
0.000 |
0.000 |
-2.905 |
|
Polar |
3z2-r2 | -5.811 |
x2-y2 | -3.232 |
xy | -2.484 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.129 |
-0.227 |
0.000 |
y |
-0.227 |
6.836 |
0.000 |
z |
0.000 |
0.000 |
2.921 |
<r2> (average value of r
2) Å
2
<r2> |
76.430 |
(<r2>)1/2 |
8.742 |