Vibrational Frequencies calculated at BLYP/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' |
3573 |
3544 |
26.54 |
|
|
|
2 |
A' |
3133 |
3108 |
9.27 |
|
|
|
3 |
A' |
3114 |
3089 |
24.72 |
|
|
|
4 |
A' |
3091 |
3066 |
15.05 |
|
|
|
5 |
A' |
3037 |
3012 |
46.48 |
|
|
|
6 |
A' |
1587 |
1574 |
9.41 |
|
|
|
7 |
A' |
1571 |
1558 |
24.37 |
|
|
|
8 |
A' |
1484 |
1472 |
8.74 |
|
|
|
9 |
A' |
1436 |
1424 |
91.52 |
|
|
|
10 |
A' |
1352 |
1341 |
26.60 |
|
|
|
11 |
A' |
1302 |
1291 |
0.60 |
|
|
|
12 |
A' |
1266 |
1255 |
79.05 |
|
|
|
13 |
A' |
1199 |
1189 |
50.69 |
|
|
|
14 |
A' |
1180 |
1171 |
102.37 |
|
|
|
15 |
A' |
1103 |
1094 |
5.65 |
|
|
|
16 |
A' |
1032 |
1024 |
1.45 |
|
|
|
17 |
A' |
1001 |
993 |
7.40 |
|
|
|
18 |
A' |
813 |
806 |
6.78 |
|
|
|
19 |
A' |
617 |
612 |
3.68 |
|
|
|
20 |
A' |
535 |
531 |
5.53 |
|
|
|
21 |
A' |
383 |
380 |
12.54 |
|
|
|
22 |
A" |
939 |
932 |
0.68 |
|
|
|
23 |
A" |
895 |
888 |
0.59 |
|
|
|
24 |
A" |
857 |
850 |
0.66 |
|
|
|
25 |
A" |
787 |
781 |
26.51 |
|
|
|
26 |
A" |
697 |
691 |
12.03 |
|
|
|
27 |
A" |
500 |
496 |
0.27 |
|
|
|
28 |
A" |
410 |
407 |
0.00 |
|
|
|
29 |
A" |
392 |
388 |
121.80 |
|
|
|
30 |
A" |
221 |
219 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19752.8 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 19592.8 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.378 |
|
|
|
2 |
C |
-0.020 |
|
|
|
3 |
C |
0.338 |
|
|
|
4 |
C |
-0.107 |
|
|
|
5 |
C |
-0.104 |
|
|
|
6 |
C |
0.034 |
|
|
|
7 |
O |
-0.602 |
|
|
|
8 |
H |
0.102 |
|
|
|
9 |
H |
0.122 |
|
|
|
10 |
H |
0.109 |
|
|
|
11 |
H |
0.114 |
|
|
|
12 |
H |
0.392 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.527 |
1.212 |
0.000 |
1.321 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.888 |
-7.806 |
0.000 |
y |
-7.806 |
-37.312 |
0.000 |
z |
0.000 |
0.000 |
-41.949 |
|
Traceless |
| x | y | z |
x |
1.742 |
-7.806 |
0.000 |
y |
-7.806 |
2.607 |
0.000 |
z |
0.000 |
0.000 |
-4.349 |
|
Polar |
3z2-r2 | -8.698 |
x2-y2 | -0.576 |
xy | -7.806 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.243 |
-0.795 |
0.000 |
y |
-0.795 |
11.926 |
0.000 |
z |
0.000 |
0.000 |
3.382 |
<r2> (average value of r
2) Å
2
<r2> |
181.370 |
(<r2>)1/2 |
13.467 |