Vibrational Frequencies calculated at B3PW91/3-21G
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' |
3442 |
3308 |
1.54 |
|
|
|
2 |
A' |
3076 |
2957 |
37.50 |
|
|
|
3 |
A' |
2941 |
2826 |
116.55 |
|
|
|
4 |
A' |
1727 |
1660 |
17.48 |
|
|
|
5 |
A' |
1562 |
1501 |
13.26 |
|
|
|
6 |
A' |
1498 |
1440 |
1.22 |
|
|
|
7 |
A' |
1166 |
1121 |
6.78 |
|
|
|
8 |
A' |
1059 |
1018 |
3.50 |
|
|
|
9 |
A' |
686 |
659 |
248.51 |
|
|
|
10 |
A" |
3542 |
3405 |
0.26 |
|
|
|
11 |
A" |
3119 |
2998 |
31.03 |
|
|
|
12 |
A" |
1586 |
1525 |
2.76 |
|
|
|
13 |
A" |
1362 |
1309 |
0.76 |
|
|
|
14 |
A" |
993 |
954 |
0.58 |
|
|
|
15 |
A" |
326 |
314 |
57.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14042.9 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 13498.0 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.471 |
|
|
|
2 |
N |
-0.694 |
|
|
|
3 |
H |
0.170 |
|
|
|
4 |
H |
0.219 |
|
|
|
5 |
H |
0.219 |
|
|
|
6 |
H |
0.278 |
|
|
|
7 |
H |
0.278 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.417 |
0.258 |
0.000 |
1.440 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.760 |
2.276 |
0.000 |
y |
2.276 |
-13.426 |
0.000 |
z |
0.000 |
0.000 |
-12.228 |
|
Traceless |
| x | y | z |
x |
-1.933 |
2.276 |
0.000 |
y |
2.276 |
0.068 |
0.000 |
z |
0.000 |
0.000 |
1.865 |
|
Polar |
3z2-r2 | 3.730 |
x2-y2 | -1.334 |
xy | 2.276 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.108 |
0.124 |
0.000 |
y |
0.124 |
2.901 |
0.000 |
z |
0.000 |
0.000 |
2.673 |
<r2> (average value of r
2) Å
2
<r2> |
26.765 |
(<r2>)1/2 |
5.173 |