Vibrational Frequencies calculated at B1B95/6-31+G**
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' |
3881 |
3712 |
105.13 |
|
|
|
2 |
A' |
3282 |
3140 |
3.57 |
|
|
|
3 |
A' |
3147 |
3011 |
5.08 |
|
|
|
4 |
A' |
1753 |
1677 |
7.44 |
|
|
|
5 |
A' |
1454 |
1390 |
14.49 |
|
|
|
6 |
A' |
1360 |
1301 |
93.09 |
|
|
|
7 |
A' |
1188 |
1136 |
14.00 |
|
|
|
8 |
A' |
972 |
930 |
129.69 |
|
|
|
9 |
A' |
533 |
510 |
6.35 |
|
|
|
10 |
A" |
984 |
941 |
41.78 |
|
|
|
11 |
A" |
805 |
770 |
7.41 |
|
|
|
12 |
A" |
441 |
422 |
153.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9899.7 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9470.1 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.224 |
|
|
|
2 |
N |
-0.139 |
|
|
|
3 |
O |
-0.330 |
|
|
|
4 |
H |
0.159 |
|
|
|
5 |
H |
0.166 |
|
|
|
6 |
H |
0.368 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.219 |
-0.084 |
0.000 |
0.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.655 |
-1.587 |
0.000 |
y |
-1.587 |
-19.611 |
0.000 |
z |
0.000 |
0.000 |
-19.298 |
|
Traceless |
| x | y | z |
x |
7.799 |
-1.587 |
0.000 |
y |
-1.587 |
-4.134 |
0.000 |
z |
0.000 |
0.000 |
-3.665 |
|
Polar |
3z2-r2 | -7.330 |
x2-y2 | 7.956 |
xy | -1.587 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.567 |
-0.145 |
0.000 |
y |
-0.145 |
3.432 |
0.000 |
z |
0.000 |
0.000 |
2.443 |
<r2> (average value of r
2) Å
2
<r2> |
40.488 |
(<r2>)1/2 |
6.363 |