Vibrational Frequencies calculated at PBEPBEultrafine/6-311G*
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 |
3641 |
3603 |
1.52 |
|
|
|
2 |
A |
3491 |
3455 |
0.61 |
|
|
|
3 |
A |
3407 |
3371 |
2.80 |
|
|
|
4 |
A |
3042 |
3010 |
33.51 |
|
|
|
5 |
A |
2946 |
2915 |
74.27 |
|
|
|
6 |
A |
1673 |
1656 |
31.03 |
|
|
|
7 |
A |
1460 |
1444 |
0.28 |
|
|
|
8 |
A |
1396 |
1381 |
38.56 |
|
|
|
9 |
A |
1363 |
1349 |
2.44 |
|
|
|
10 |
A |
1346 |
1332 |
0.62 |
|
|
|
11 |
A |
1146 |
1134 |
23.31 |
|
|
|
12 |
A |
1082 |
1071 |
24.20 |
|
|
|
13 |
A |
961 |
951 |
253.09 |
|
|
|
14 |
A |
895 |
886 |
3.28 |
|
|
|
15 |
A |
817 |
809 |
168.55 |
|
|
|
16 |
A |
465 |
460 |
55.60 |
|
|
|
17 |
A |
437 |
432 |
118.29 |
|
|
|
18 |
A |
320 |
317 |
67.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14943.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 14788.3 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.700 |
|
|
|
2 |
C |
-0.159 |
|
|
|
3 |
O |
-0.517 |
|
|
|
4 |
H |
0.310 |
|
|
|
5 |
H |
0.298 |
|
|
|
6 |
H |
0.199 |
|
|
|
7 |
H |
0.222 |
|
|
|
8 |
H |
0.347 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.333 |
-1.270 |
1.341 |
1.877 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.811 |
-1.454 |
-1.957 |
y |
-1.454 |
-17.367 |
-1.418 |
z |
-1.957 |
-1.418 |
-16.763 |
|
Traceless |
| x | y | z |
x |
-6.746 |
-1.454 |
-1.957 |
y |
-1.454 |
2.920 |
-1.418 |
z |
-1.957 |
-1.418 |
3.826 |
|
Polar |
3z2-r2 | 7.653 |
x2-y2 | -6.444 |
xy | -1.454 |
xz | -1.957 |
yz | -1.418 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.019 |
-0.065 |
-0.128 |
y |
-0.065 |
3.644 |
-0.179 |
z |
-0.128 |
-0.179 |
3.610 |
<r2> (average value of r
2) Å
2
<r2> |
50.327 |
(<r2>)1/2 |
7.094 |