Vibrational Frequencies calculated at PBEPBE/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' |
3387 |
3340 |
5.45 |
|
|
|
2 |
A' |
3075 |
3033 |
49.13 |
|
|
|
3 |
A' |
3056 |
3014 |
43.30 |
|
|
|
4 |
A' |
2981 |
2940 |
4.69 |
|
|
|
5 |
A' |
2850 |
2811 |
86.93 |
|
|
|
6 |
A' |
1617 |
1595 |
26.78 |
|
|
|
7 |
A' |
1475 |
1455 |
4.32 |
|
|
|
8 |
A' |
1459 |
1439 |
4.35 |
|
|
|
9 |
A' |
1377 |
1358 |
14.53 |
|
|
|
10 |
A' |
1336 |
1318 |
20.07 |
|
|
|
11 |
A' |
1173 |
1157 |
5.47 |
|
|
|
12 |
A' |
1127 |
1112 |
18.55 |
|
|
|
13 |
A' |
982 |
968 |
6.53 |
|
|
|
14 |
A' |
847 |
835 |
107.85 |
|
|
|
15 |
A' |
806 |
795 |
12.52 |
|
|
|
16 |
A' |
460 |
454 |
11.46 |
|
|
|
17 |
A' |
353 |
348 |
0.10 |
|
|
|
18 |
A' |
260 |
256 |
0.21 |
|
|
|
19 |
A" |
3476 |
3428 |
2.09 |
|
|
|
20 |
A" |
3070 |
3028 |
0.00 |
|
|
|
21 |
A" |
3054 |
3012 |
19.04 |
|
|
|
22 |
A" |
2977 |
2936 |
40.95 |
|
|
|
23 |
A" |
1454 |
1434 |
0.02 |
|
|
|
24 |
A" |
1449 |
1429 |
0.30 |
|
|
|
25 |
A" |
1377 |
1358 |
16.82 |
|
|
|
26 |
A" |
1345 |
1326 |
0.00 |
|
|
|
27 |
A" |
1239 |
1222 |
0.12 |
|
|
|
28 |
A" |
1018 |
1004 |
1.30 |
|
|
|
29 |
A" |
938 |
925 |
0.43 |
|
|
|
30 |
A" |
903 |
891 |
0.56 |
|
|
|
31 |
A" |
395 |
390 |
7.05 |
|
|
|
32 |
A" |
294 |
290 |
36.70 |
|
|
|
33 |
A" |
213 |
210 |
5.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25910.6 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 25555.6 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.009 |
|
|
|
2 |
N |
-0.575 |
|
|
|
3 |
H |
0.084 |
|
|
|
4 |
C |
-0.346 |
|
|
|
5 |
C |
-0.346 |
|
|
|
6 |
H |
0.234 |
|
|
|
7 |
H |
0.234 |
|
|
|
8 |
H |
0.131 |
|
|
|
9 |
H |
0.131 |
|
|
|
10 |
H |
0.114 |
|
|
|
11 |
H |
0.114 |
|
|
|
12 |
H |
0.108 |
|
|
|
13 |
H |
0.108 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.933 |
0.903 |
0.000 |
1.299 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.726 |
-0.564 |
0.000 |
y |
-0.564 |
-24.333 |
0.000 |
z |
0.000 |
0.000 |
-26.170 |
|
Traceless |
| x | y | z |
x |
-4.474 |
-0.564 |
0.000 |
y |
-0.564 |
3.615 |
0.000 |
z |
0.000 |
0.000 |
0.859 |
|
Polar |
3z2-r2 | 1.718 |
x2-y2 | -5.393 |
xy | -0.564 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.854 |
-0.527 |
0.000 |
y |
-0.527 |
6.286 |
0.000 |
z |
0.000 |
0.000 |
6.698 |
<r2> (average value of r
2) Å
2
<r2> |
93.767 |
(<r2>)1/2 |
9.683 |