Vibrational Frequencies calculated at HF/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' |
3288 |
2981 |
35.80 |
|
|
|
2 |
A' |
3209 |
2908 |
42.25 |
|
|
|
3 |
A' |
3169 |
2872 |
55.31 |
|
|
|
4 |
A' |
3128 |
2836 |
56.51 |
|
|
|
5 |
A' |
1907 |
1728 |
32.91 |
|
|
|
6 |
A' |
1633 |
1480 |
28.30 |
|
|
|
7 |
A' |
1602 |
1452 |
0.01 |
|
|
|
8 |
A' |
1568 |
1422 |
5.26 |
|
|
|
9 |
A' |
1360 |
1233 |
22.41 |
|
|
|
10 |
A' |
1219 |
1105 |
0.50 |
|
|
|
11 |
A' |
1044 |
947 |
16.06 |
|
|
|
12 |
A' |
514 |
466 |
7.23 |
|
|
|
13 |
A" |
3226 |
2924 |
29.06 |
|
|
|
14 |
A" |
1599 |
1450 |
4.55 |
|
|
|
15 |
A" |
1250 |
1133 |
1.01 |
|
|
|
16 |
A" |
1199 |
1087 |
21.09 |
|
|
|
17 |
A" |
747 |
677 |
0.85 |
|
|
|
18 |
A" |
222 |
201 |
8.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15942.5 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 14450.3 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.008 |
|
|
|
2 |
N |
-0.323 |
|
|
|
3 |
C |
0.060 |
|
|
|
4 |
H |
0.032 |
|
|
|
5 |
H |
0.070 |
|
|
|
6 |
H |
0.070 |
|
|
|
7 |
H |
0.032 |
|
|
|
8 |
H |
0.067 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.553 |
-1.595 |
0.000 |
1.689 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.310 |
0.633 |
0.000 |
y |
0.633 |
-21.068 |
0.000 |
z |
0.000 |
0.000 |
-19.933 |
|
Traceless |
| x | y | z |
x |
4.190 |
0.633 |
0.000 |
y |
0.633 |
-2.946 |
0.000 |
z |
0.000 |
0.000 |
-1.244 |
|
Polar |
3z2-r2 | -2.488 |
x2-y2 | 4.757 |
xy | 0.633 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.384 |
0.054 |
0.000 |
y |
0.054 |
4.314 |
0.000 |
z |
0.000 |
0.000 |
3.528 |
<r2> (average value of r
2) Å
2
<r2> |
47.907 |
(<r2>)1/2 |
6.921 |