Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVDZ
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' |
3689 |
3666 |
77.00 |
|
|
|
2 |
A' |
3175 |
3155 |
3.37 |
|
|
|
3 |
A' |
3029 |
3011 |
7.76 |
|
|
|
4 |
A' |
1645 |
1635 |
11.10 |
|
|
|
5 |
A' |
1389 |
1381 |
18.79 |
|
|
|
6 |
A' |
1305 |
1297 |
73.33 |
|
|
|
7 |
A' |
1125 |
1118 |
11.69 |
|
|
|
8 |
A' |
891 |
885 |
127.62 |
|
|
|
9 |
A' |
517 |
514 |
6.26 |
|
|
|
10 |
A" |
919 |
913 |
35.47 |
|
|
|
11 |
A" |
769 |
764 |
12.45 |
|
|
|
12 |
A" |
456 |
453 |
112.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9453.8 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 9396.2 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.746 |
|
|
|
2 |
N |
-0.050 |
|
|
|
3 |
O |
-0.360 |
|
|
|
4 |
H |
-0.188 |
|
|
|
5 |
H |
-0.275 |
|
|
|
6 |
H |
0.127 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.189 |
-0.162 |
0.000 |
0.249 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.307 |
-1.348 |
0.000 |
y |
-1.348 |
-19.712 |
0.000 |
z |
0.000 |
0.000 |
-19.522 |
|
Traceless |
| x | y | z |
x |
7.311 |
-1.348 |
0.000 |
y |
-1.348 |
-3.798 |
0.000 |
z |
0.000 |
0.000 |
-3.513 |
|
Polar |
3z2-r2 | -7.026 |
x2-y2 | 7.405 |
xy | -1.348 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.375 |
-0.064 |
0.000 |
y |
-0.064 |
4.117 |
0.000 |
z |
0.000 |
0.000 |
3.111 |
<r2> (average value of r
2) Å
2
<r2> |
41.505 |
(<r2>)1/2 |
6.442 |