Vibrational Frequencies calculated at PBEPBE/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 |
3256 |
3222 |
13.83 |
|
|
|
2 |
A |
3080 |
3048 |
40.44 |
|
|
|
3 |
A |
2988 |
2957 |
42.95 |
|
|
|
4 |
A |
1506 |
1490 |
2.43 |
|
|
|
5 |
A |
1357 |
1343 |
21.15 |
|
|
|
6 |
A |
1246 |
1233 |
34.62 |
|
|
|
7 |
A |
1230 |
1217 |
8.12 |
|
|
|
8 |
A |
1154 |
1142 |
2.43 |
|
|
|
9 |
A |
1060 |
1049 |
12.30 |
|
|
|
10 |
A |
942 |
933 |
16.10 |
|
|
|
11 |
A |
890 |
881 |
26.99 |
|
|
|
12 |
A |
748 |
741 |
6.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9728.1 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 9626.9 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.178 |
|
|
|
2 |
N |
-0.342 |
|
|
|
3 |
O |
-0.224 |
|
|
|
4 |
H |
0.207 |
|
|
|
5 |
H |
0.222 |
|
|
|
6 |
H |
0.315 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.119 |
-1.601 |
1.509 |
2.468 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.545 |
-0.309 |
-2.047 |
y |
-0.309 |
-19.050 |
-1.092 |
z |
-2.047 |
-1.092 |
-17.195 |
|
Traceless |
| x | y | z |
x |
1.577 |
-0.309 |
-2.047 |
y |
-0.309 |
-2.180 |
-1.092 |
z |
-2.047 |
-1.092 |
0.603 |
|
Polar |
3z2-r2 | 1.206 |
x2-y2 | 2.505 |
xy | -0.309 |
xz | -2.047 |
yz | -1.092 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.719 |
-0.075 |
-0.144 |
y |
-0.075 |
2.876 |
-0.128 |
z |
-0.144 |
-0.128 |
2.836 |
<r2> (average value of r
2) Å
2
<r2> |
33.657 |
(<r2>)1/2 |
5.802 |