Vibrational Frequencies calculated at PBEPBEultrafine/6-31G(2df,p)
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 |
3694 |
3656 |
6.31 |
|
|
|
2 |
A |
3496 |
3460 |
0.45 |
|
|
|
3 |
A |
3410 |
3375 |
0.65 |
|
|
|
4 |
A |
3021 |
2990 |
28.16 |
|
|
|
5 |
A |
2936 |
2906 |
61.83 |
|
|
|
6 |
A |
1620 |
1603 |
16.67 |
|
|
|
7 |
A |
1448 |
1433 |
0.07 |
|
|
|
8 |
A |
1382 |
1368 |
36.16 |
|
|
|
9 |
A |
1347 |
1333 |
1.50 |
|
|
|
10 |
A |
1336 |
1322 |
1.39 |
|
|
|
11 |
A |
1139 |
1127 |
16.65 |
|
|
|
12 |
A |
1082 |
1071 |
17.70 |
|
|
|
13 |
A |
974 |
964 |
211.04 |
|
|
|
14 |
A |
885 |
875 |
3.70 |
|
|
|
15 |
A |
813 |
805 |
144.49 |
|
|
|
16 |
A |
462 |
457 |
45.58 |
|
|
|
17 |
A |
405 |
400 |
92.04 |
|
|
|
18 |
A |
295 |
292 |
48.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14871.5 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 14718.3 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.484 |
|
|
|
2 |
C |
-0.087 |
|
|
|
3 |
O |
-0.384 |
|
|
|
4 |
H |
0.232 |
|
|
|
5 |
H |
0.222 |
|
|
|
6 |
H |
0.106 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
H |
0.265 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.245 |
-1.171 |
1.138 |
1.651 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.892 |
-1.283 |
-1.648 |
y |
-1.283 |
-17.071 |
-1.292 |
z |
-1.648 |
-1.292 |
-16.601 |
|
Traceless |
| x | y | z |
x |
-6.056 |
-1.283 |
-1.648 |
y |
-1.283 |
2.675 |
-1.292 |
z |
-1.648 |
-1.292 |
3.380 |
|
Polar |
3z2-r2 | 6.760 |
x2-y2 | -5.821 |
xy | -1.283 |
xz | -1.648 |
yz | -1.292 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.897 |
-0.116 |
-0.105 |
y |
-0.116 |
3.656 |
-0.157 |
z |
-0.105 |
-0.157 |
3.623 |
<r2> (average value of r
2) Å
2
<r2> |
49.890 |
(<r2>)1/2 |
7.063 |