Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
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' |
3207 |
3207 |
1.93 |
|
|
|
2 |
A' |
3109 |
3109 |
1.29 |
|
|
|
3 |
A' |
1496 |
1496 |
12.60 |
|
|
|
4 |
A' |
1438 |
1438 |
0.23 |
|
|
|
5 |
A' |
1383 |
1383 |
80.93 |
|
|
|
6 |
A' |
1151 |
1151 |
0.25 |
|
|
|
7 |
A' |
923 |
923 |
8.57 |
|
|
|
8 |
A' |
664 |
664 |
19.60 |
|
|
|
9 |
A' |
603 |
603 |
4.64 |
|
|
|
10 |
A" |
3235 |
3235 |
0.21 |
|
|
|
11 |
A" |
1601 |
1601 |
230.12 |
|
|
|
12 |
A" |
1485 |
1485 |
52.74 |
|
|
|
13 |
A" |
1127 |
1127 |
12.32 |
|
|
|
14 |
A" |
483 |
483 |
0.64 |
|
|
|
15 |
A" |
8 |
8 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10956.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10956.3 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 B2PLYP=FULLultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.287 |
|
|
|
2 |
N |
0.154 |
|
|
|
3 |
H |
0.163 |
|
|
|
4 |
H |
0.156 |
|
|
|
5 |
H |
0.156 |
|
|
|
6 |
O |
-0.171 |
|
|
|
7 |
O |
-0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.027 |
-3.665 |
0.000 |
3.665 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.777 |
-0.083 |
0.000 |
y |
-0.083 |
-22.491 |
0.000 |
z |
0.000 |
0.000 |
-26.792 |
|
Traceless |
| x | y | z |
x |
2.864 |
-0.083 |
0.000 |
y |
-0.083 |
1.794 |
0.000 |
z |
0.000 |
0.000 |
-4.658 |
|
Polar |
3z2-r2 | -9.316 |
x2-y2 | 0.714 |
xy | -0.083 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.879 |
-0.051 |
0.000 |
y |
-0.051 |
4.305 |
0.000 |
z |
0.000 |
0.000 |
5.463 |
<r2> (average value of r
2) Å
2
<r2> |
64.620 |
(<r2>)1/2 |
8.039 |