Vibrational Frequencies calculated at SVWN/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' |
3065 |
3035 |
11.52 |
|
|
|
2 |
A' |
2940 |
2912 |
2.47 |
|
|
|
3 |
A' |
1657 |
1641 |
83.38 |
|
|
|
4 |
A' |
1387 |
1374 |
33.11 |
|
|
|
5 |
A' |
1297 |
1285 |
63.01 |
|
|
|
6 |
A' |
1125 |
1114 |
19.27 |
|
|
|
7 |
A' |
857 |
849 |
35.26 |
|
|
|
8 |
A' |
574 |
568 |
1.30 |
|
|
|
9 |
A" |
3038 |
3009 |
0.01 |
|
|
|
10 |
A" |
1377 |
1364 |
19.26 |
|
|
|
11 |
A" |
929 |
920 |
1.01 |
|
|
|
12 |
A" |
171 |
169 |
3.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9208.6 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 9120.2 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.636 |
|
|
|
2 |
N |
0.037 |
|
|
|
3 |
O |
-0.178 |
|
|
|
4 |
H |
0.236 |
|
|
|
5 |
H |
0.270 |
|
|
|
6 |
H |
0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.082 |
-1.328 |
0.000 |
2.470 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.231 |
0.363 |
0.000 |
y |
0.363 |
-19.415 |
0.000 |
z |
0.000 |
0.000 |
-16.655 |
|
Traceless |
| x | y | z |
x |
-0.196 |
0.363 |
0.000 |
y |
0.363 |
-1.971 |
0.000 |
z |
0.000 |
0.000 |
2.168 |
|
Polar |
3z2-r2 | 4.336 |
x2-y2 | 1.183 |
xy | 0.363 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.601 |
0.392 |
0.000 |
y |
0.392 |
3.310 |
0.000 |
z |
0.000 |
0.000 |
2.606 |
<r2> (average value of r
2) Å
2
<r2> |
41.097 |
(<r2>)1/2 |
6.411 |