Vibrational Frequencies calculated at PBE1PBE/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' |
3667 |
3506 |
29.49 |
|
|
|
2 |
A' |
3540 |
3384 |
4.83 |
|
|
|
3 |
A' |
3197 |
3056 |
10.58 |
|
|
|
4 |
A' |
3087 |
2951 |
4.41 |
|
|
|
5 |
A' |
1771 |
1693 |
193.54 |
|
|
|
6 |
A' |
1526 |
1458 |
31.12 |
|
|
|
7 |
A' |
1474 |
1409 |
68.27 |
|
|
|
8 |
A' |
1434 |
1370 |
1.98 |
|
|
|
9 |
A' |
1253 |
1198 |
112.60 |
|
|
|
10 |
A' |
1092 |
1044 |
166.00 |
|
|
|
11 |
A' |
1034 |
989 |
81.98 |
|
|
|
12 |
A' |
892 |
853 |
1.23 |
|
|
|
13 |
A' |
550 |
525 |
46.88 |
|
|
|
14 |
A' |
423 |
405 |
3.34 |
|
|
|
15 |
A" |
3170 |
3030 |
4.41 |
|
|
|
16 |
A" |
1515 |
1448 |
12.24 |
|
|
|
17 |
A" |
1111 |
1062 |
16.37 |
|
|
|
18 |
A" |
866 |
827 |
41.13 |
|
|
|
19 |
A" |
660 |
631 |
201.38 |
|
|
|
20 |
A" |
537 |
513 |
22.14 |
|
|
|
21 |
A" |
121 |
115 |
1.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16459.3 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 15733.5 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.378 |
|
|
|
2 |
C |
-0.519 |
|
|
|
3 |
N |
-0.549 |
|
|
|
4 |
O |
-0.590 |
|
|
|
5 |
H |
0.176 |
|
|
|
6 |
H |
0.211 |
|
|
|
7 |
H |
0.211 |
|
|
|
8 |
H |
0.282 |
|
|
|
9 |
H |
0.401 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.565 |
-0.652 |
0.000 |
1.695 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.758 |
-0.660 |
0.000 |
y |
-0.660 |
-27.282 |
0.000 |
z |
0.000 |
0.000 |
-24.809 |
|
Traceless |
| x | y | z |
x |
6.288 |
-0.660 |
0.000 |
y |
-0.660 |
-4.998 |
0.000 |
z |
0.000 |
0.000 |
-1.289 |
|
Polar |
3z2-r2 | -2.579 |
x2-y2 | 7.524 |
xy | -0.660 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.932 |
0.270 |
0.000 |
y |
0.270 |
5.671 |
0.000 |
z |
0.000 |
0.000 |
2.653 |
<r2> (average value of r
2) Å
2
<r2> |
75.481 |
(<r2>)1/2 |
8.688 |