Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3579 |
3520 |
54.16 |
|
|
|
2 |
A' |
3223 |
3170 |
1.45 |
|
|
|
3 |
A' |
3204 |
3151 |
3.33 |
|
|
|
4 |
A' |
3191 |
3138 |
4.59 |
|
|
|
5 |
A' |
1534 |
1509 |
5.43 |
|
|
|
6 |
A' |
1460 |
1436 |
5.34 |
|
|
|
7 |
A' |
1412 |
1389 |
10.42 |
|
|
|
8 |
A' |
1350 |
1328 |
3.32 |
|
|
|
9 |
A' |
1254 |
1234 |
3.41 |
|
|
|
10 |
A' |
1161 |
1141 |
0.72 |
|
|
|
11 |
A' |
1133 |
1114 |
14.31 |
|
|
|
12 |
A' |
1039 |
1021 |
10.91 |
|
|
|
13 |
A' |
1030 |
1013 |
31.49 |
|
|
|
14 |
A' |
912 |
897 |
5.09 |
|
|
|
15 |
A' |
890 |
875 |
8.07 |
|
|
|
16 |
A" |
844 |
830 |
5.74 |
|
|
|
17 |
A" |
790 |
777 |
18.19 |
|
|
|
18 |
A" |
716 |
705 |
68.46 |
|
|
|
19 |
A" |
676 |
665 |
21.77 |
|
|
|
20 |
A" |
618 |
608 |
0.09 |
|
|
|
21 |
A" |
485 |
477 |
52.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15249.6 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 14997.9 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.163 |
|
|
|
2 |
C |
0.063 |
|
|
|
3 |
H |
0.143 |
|
|
|
4 |
C |
-0.237 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
C |
0.024 |
|
|
|
7 |
N |
-0.264 |
|
|
|
8 |
H |
0.345 |
|
|
|
9 |
N |
-0.384 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.032 |
0.955 |
0.000 |
2.245 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.184 |
2.341 |
-0.002 |
y |
2.341 |
-21.717 |
-0.034 |
z |
-0.002 |
-0.034 |
-31.290 |
|
Traceless |
| x | y | z |
x |
-2.681 |
2.341 |
-0.002 |
y |
2.341 |
8.520 |
-0.034 |
z |
-0.002 |
-0.034 |
-5.840 |
|
Polar |
3z2-r2 | -11.680 |
x2-y2 | -7.467 |
xy | 2.341 |
xz | -0.002 |
yz | -0.034 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.079 |
0.280 |
-0.000 |
y |
0.280 |
7.231 |
-0.003 |
z |
-0.000 |
-0.003 |
2.573 |
<r2> (average value of r
2) Å
2
<r2> |
80.615 |
(<r2>)1/2 |
8.979 |