Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
3409 |
3282 |
4.97 |
|
|
|
2 |
A |
3177 |
3059 |
35.70 |
|
|
|
3 |
A |
3080 |
2965 |
38.83 |
|
|
|
4 |
A |
1555 |
1497 |
2.68 |
|
|
|
5 |
A |
1394 |
1342 |
24.27 |
|
|
|
6 |
A |
1307 |
1258 |
38.58 |
|
|
|
7 |
A |
1279 |
1231 |
11.49 |
|
|
|
8 |
A |
1206 |
1161 |
1.64 |
|
|
|
9 |
A |
1103 |
1062 |
11.24 |
|
|
|
10 |
A |
982 |
946 |
17.74 |
|
|
|
11 |
A |
930 |
895 |
34.00 |
|
|
|
12 |
A |
803 |
773 |
6.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10112.5 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 9735.3 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.161 |
|
|
|
2 |
N |
-0.360 |
|
|
|
3 |
O |
-0.246 |
|
|
|
4 |
H |
0.214 |
|
|
|
5 |
H |
0.227 |
|
|
|
6 |
H |
0.325 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.242 |
-1.658 |
1.559 |
2.592 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.257 |
-0.247 |
-2.072 |
y |
-0.247 |
-19.011 |
-1.205 |
z |
-2.072 |
-1.205 |
-17.020 |
|
Traceless |
| x | y | z |
x |
1.759 |
-0.247 |
-2.072 |
y |
-0.247 |
-2.372 |
-1.205 |
z |
-2.072 |
-1.205 |
0.614 |
|
Polar |
3z2-r2 | 1.228 |
x2-y2 | 2.754 |
xy | -0.247 |
xz | -2.072 |
yz | -1.205 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.584 |
-0.032 |
-0.124 |
y |
-0.032 |
2.779 |
-0.118 |
z |
-0.124 |
-0.118 |
2.680 |
<r2> (average value of r
2) Å
2
<r2> |
33.053 |
(<r2>)1/2 |
5.749 |