Vibrational Frequencies calculated at PBEPBEultrafine/Def2TZVPP
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 |
3704 |
3704 |
11.48 |
|
|
|
2 |
A |
3508 |
3508 |
1.80 |
|
|
|
3 |
A |
3422 |
3422 |
0.89 |
|
|
|
4 |
A |
3030 |
3030 |
24.91 |
|
|
|
5 |
A |
2952 |
2952 |
54.81 |
|
|
|
6 |
A |
1612 |
1612 |
23.02 |
|
|
|
7 |
A |
1445 |
1445 |
0.14 |
|
|
|
8 |
A |
1370 |
1370 |
29.11 |
|
|
|
9 |
A |
1339 |
1339 |
2.40 |
|
|
|
10 |
A |
1320 |
1320 |
2.73 |
|
|
|
11 |
A |
1127 |
1127 |
30.01 |
|
|
|
12 |
A |
1073 |
1073 |
23.25 |
|
|
|
13 |
A |
942 |
942 |
223.25 |
|
|
|
14 |
A |
878 |
878 |
4.23 |
|
|
|
15 |
A |
772 |
772 |
159.89 |
|
|
|
16 |
A |
462 |
462 |
45.31 |
|
|
|
17 |
A |
397 |
397 |
82.19 |
|
|
|
18 |
A |
266 |
266 |
66.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14809.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14809.8 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.326 |
|
|
|
2 |
C |
0.020 |
|
|
|
3 |
O |
-0.315 |
|
|
|
4 |
H |
0.147 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.082 |
|
|
|
7 |
H |
0.092 |
|
|
|
8 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.407 |
-1.060 |
1.224 |
1.670 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.530 |
-1.458 |
-1.924 |
y |
-1.458 |
-17.727 |
-1.359 |
z |
-1.924 |
-1.359 |
-16.983 |
|
Traceless |
| x | y | z |
x |
-6.175 |
-1.458 |
-1.924 |
y |
-1.458 |
2.529 |
-1.359 |
z |
-1.924 |
-1.359 |
3.645 |
|
Polar |
3z2-r2 | 7.290 |
x2-y2 | -5.803 |
xy | -1.458 |
xz | -1.924 |
yz | -1.359 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.748 |
-0.043 |
-0.106 |
y |
-0.043 |
4.220 |
-0.116 |
z |
-0.106 |
-0.116 |
4.065 |
<r2> (average value of r
2) Å
2
<r2> |
50.434 |
(<r2>)1/2 |
7.102 |