Vibrational Frequencies calculated at PBEPBE/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' |
3106 |
2962 |
8.66 |
|
|
|
2 |
A' |
2974 |
2836 |
0.18 |
|
|
|
3 |
A' |
1470 |
1401 |
15.24 |
|
|
|
4 |
A' |
1338 |
1276 |
4.69 |
|
|
|
5 |
A' |
1274 |
1215 |
54.18 |
|
|
|
6 |
A' |
1071 |
1021 |
22.11 |
|
|
|
7 |
A' |
695 |
663 |
42.03 |
|
|
|
8 |
A' |
513 |
490 |
0.03 |
|
|
|
9 |
A" |
3061 |
2919 |
3.49 |
|
|
|
10 |
A" |
1463 |
1395 |
14.57 |
|
|
|
11 |
A" |
907 |
865 |
0.01 |
|
|
|
12 |
A" |
131 |
125 |
3.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9001.7 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 8583.1 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 PBEPBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.520 |
|
|
|
2 |
N |
0.041 |
|
|
|
3 |
O |
-0.238 |
|
|
|
4 |
H |
0.227 |
|
|
|
5 |
H |
0.245 |
|
|
|
6 |
H |
0.245 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.917 |
-1.307 |
0.000 |
2.320 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.913 |
0.373 |
0.000 |
y |
0.373 |
-18.889 |
0.000 |
z |
0.000 |
0.000 |
-16.437 |
|
Traceless |
| x | y | z |
x |
-0.250 |
0.373 |
0.000 |
y |
0.373 |
-1.713 |
0.000 |
z |
0.000 |
0.000 |
1.964 |
|
Polar |
3z2-r2 | 3.928 |
x2-y2 | 0.975 |
xy | 0.373 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.136 |
0.328 |
0.000 |
y |
0.328 |
2.535 |
0.000 |
z |
0.000 |
0.000 |
2.133 |
<r2> (average value of r
2) Å
2
<r2> |
43.391 |
(<r2>)1/2 |
6.587 |