Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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' |
3169 |
3050 |
1.99 |
|
|
|
2 |
A' |
3080 |
2965 |
0.66 |
|
|
|
3 |
A' |
1478 |
1422 |
11.61 |
|
|
|
4 |
A' |
1431 |
1378 |
52.53 |
|
|
|
5 |
A' |
1403 |
1350 |
52.52 |
|
|
|
6 |
A' |
1137 |
1095 |
1.05 |
|
|
|
7 |
A' |
928 |
893 |
14.46 |
|
|
|
8 |
A' |
663 |
639 |
17.09 |
|
|
|
9 |
A' |
617 |
594 |
5.38 |
|
|
|
10 |
A" |
3201 |
3081 |
0.35 |
|
|
|
11 |
A" |
1627 |
1566 |
319.81 |
|
|
|
12 |
A" |
1464 |
1410 |
43.33 |
|
|
|
13 |
A" |
1111 |
1069 |
12.45 |
|
|
|
14 |
A" |
482 |
464 |
0.94 |
|
|
|
15 |
A" |
23 |
22 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10906.8 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 10498.9 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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.202 |
|
|
|
2 |
N |
0.372 |
|
|
|
3 |
H |
0.136 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
H |
0.142 |
|
|
|
6 |
O |
-0.295 |
|
|
|
7 |
O |
-0.295 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.028 |
-3.575 |
0.000 |
3.575 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.648 |
-0.081 |
0.000 |
y |
-0.081 |
-22.250 |
0.000 |
z |
0.000 |
0.000 |
-26.610 |
|
Traceless |
| x | y | z |
x |
2.782 |
-0.081 |
0.000 |
y |
-0.081 |
1.879 |
0.000 |
z |
0.000 |
0.000 |
-4.661 |
|
Polar |
3z2-r2 | -9.322 |
x2-y2 | 0.602 |
xy | -0.081 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.081 |
-0.037 |
0.000 |
y |
-0.037 |
4.606 |
0.000 |
z |
0.000 |
0.000 |
5.409 |
<r2> (average value of r
2) Å
2
<r2> |
64.113 |
(<r2>)1/2 |
8.007 |