Vibrational Frequencies calculated at B3LYP/CEP-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 |
3782 |
3652 |
7.31 |
|
|
|
2 |
A |
3576 |
3454 |
0.38 |
|
|
|
3 |
A |
3483 |
3363 |
0.82 |
|
|
|
4 |
A |
3134 |
3027 |
40.45 |
|
|
|
5 |
A |
3048 |
2943 |
80.23 |
|
|
|
6 |
A |
1683 |
1625 |
28.71 |
|
|
|
7 |
A |
1493 |
1441 |
0.22 |
|
|
|
8 |
A |
1421 |
1372 |
48.88 |
|
|
|
9 |
A |
1376 |
1329 |
1.95 |
|
|
|
10 |
A |
1361 |
1315 |
4.11 |
|
|
|
11 |
A |
1148 |
1108 |
36.19 |
|
|
|
12 |
A |
1085 |
1048 |
31.39 |
|
|
|
13 |
A |
995 |
961 |
269.46 |
|
|
|
14 |
A |
899 |
869 |
3.28 |
|
|
|
15 |
A |
836 |
807 |
143.46 |
|
|
|
16 |
A |
464 |
448 |
44.57 |
|
|
|
17 |
A |
406 |
392 |
115.44 |
|
|
|
18 |
A |
293 |
283 |
84.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15241.2 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 14718.4 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 B3LYP/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.444 |
|
|
|
2 |
C |
-0.391 |
|
|
|
3 |
O |
-0.426 |
|
|
|
4 |
H |
0.273 |
|
|
|
5 |
H |
0.256 |
|
|
|
6 |
H |
0.176 |
|
|
|
7 |
H |
0.203 |
|
|
|
8 |
H |
0.353 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.271 |
-1.217 |
1.400 |
1.874 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.965 |
-1.699 |
-2.296 |
y |
-1.699 |
-16.940 |
-1.450 |
z |
-2.296 |
-1.450 |
-16.399 |
|
Traceless |
| x | y | z |
x |
-7.296 |
-1.699 |
-2.296 |
y |
-1.699 |
3.242 |
-1.450 |
z |
-2.296 |
-1.450 |
4.054 |
|
Polar |
3z2-r2 | 8.107 |
x2-y2 | -7.025 |
xy | -1.699 |
xz | -2.296 |
yz | -1.450 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.631 |
-0.077 |
-0.072 |
y |
-0.077 |
3.221 |
-0.187 |
z |
-0.072 |
-0.187 |
3.360 |
<r2> (average value of r
2) Å
2
<r2> |
43.784 |
(<r2>)1/2 |
6.617 |