Vibrational Frequencies calculated at B2PLYP/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 |
3419 |
3419 |
1.91 |
|
|
|
2 |
A |
3215 |
3215 |
18.30 |
|
|
|
3 |
A |
3110 |
3110 |
31.13 |
|
|
|
4 |
A |
1531 |
1531 |
1.06 |
|
|
|
5 |
A |
1350 |
1350 |
23.10 |
|
|
|
6 |
A |
1262 |
1262 |
36.38 |
|
|
|
7 |
A |
1241 |
1241 |
9.58 |
|
|
|
8 |
A |
1210 |
1210 |
3.28 |
|
|
|
9 |
A |
1080 |
1080 |
9.03 |
|
|
|
10 |
A |
971 |
971 |
16.58 |
|
|
|
11 |
A |
888 |
888 |
32.33 |
|
|
|
12 |
A |
725 |
725 |
5.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10000.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10000.8 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.234 |
|
|
|
2 |
N |
-0.106 |
|
|
|
3 |
O |
-0.552 |
|
|
|
4 |
H |
-0.298 |
|
|
|
5 |
H |
-0.299 |
|
|
|
6 |
H |
0.021 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.177 |
-1.709 |
1.438 |
2.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.732 |
-0.355 |
-2.066 |
y |
-0.355 |
-19.569 |
-1.040 |
z |
-2.066 |
-1.040 |
-17.647 |
|
Traceless |
| x | y | z |
x |
1.876 |
-0.355 |
-2.066 |
y |
-0.355 |
-2.379 |
-1.040 |
z |
-2.066 |
-1.040 |
0.503 |
|
Polar |
3z2-r2 | 1.007 |
x2-y2 | 2.837 |
xy | -0.355 |
xz | -2.066 |
yz | -1.040 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.265 |
0.029 |
-0.029 |
y |
0.029 |
3.815 |
-0.040 |
z |
-0.029 |
-0.040 |
3.465 |
<r2> (average value of r
2) Å
2
<r2> |
33.914 |
(<r2>)1/2 |
5.824 |