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' |
3729 |
3380 |
0.12 |
|
|
|
2 |
A' |
3364 |
3050 |
28.75 |
|
|
|
3 |
A' |
3278 |
2971 |
10.05 |
|
|
|
4 |
A' |
3229 |
2927 |
48.54 |
|
|
|
5 |
A' |
1793 |
1625 |
20.60 |
|
|
|
6 |
A' |
1639 |
1486 |
15.91 |
|
|
|
7 |
A' |
1535 |
1391 |
23.84 |
|
|
|
8 |
A' |
1326 |
1202 |
3.00 |
|
|
|
9 |
A' |
1273 |
1154 |
9.56 |
|
|
|
10 |
A' |
1165 |
1056 |
9.55 |
|
|
|
11 |
A' |
1075 |
974 |
1.08 |
|
|
|
12 |
A' |
916 |
831 |
110.02 |
|
|
|
13 |
A' |
862 |
782 |
56.49 |
|
|
|
14 |
A' |
824 |
747 |
6.21 |
|
|
|
15 |
A' |
437 |
396 |
5.98 |
|
|
|
16 |
A" |
3807 |
3451 |
3.29 |
|
|
|
17 |
A" |
3349 |
3036 |
0.05 |
|
|
|
18 |
A" |
3269 |
2963 |
30.20 |
|
|
|
19 |
A" |
1580 |
1433 |
1.38 |
|
|
|
20 |
A" |
1370 |
1242 |
2.51 |
|
|
|
21 |
A" |
1300 |
1178 |
0.27 |
|
|
|
22 |
A" |
1242 |
1126 |
0.47 |
|
|
|
23 |
A" |
1193 |
1082 |
0.79 |
|
|
|
24 |
A" |
975 |
883 |
11.95 |
|
|
|
25 |
A" |
905 |
820 |
7.86 |
|
|
|
26 |
A" |
428 |
388 |
5.40 |
|
|
|
27 |
A" |
291 |
263 |
32.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23077.4 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20917.3 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 |
0.096 |
|
|
|
2 |
H |
0.036 |
|
|
|
3 |
N |
-0.427 |
|
|
|
4 |
C |
-0.095 |
|
|
|
5 |
C |
-0.095 |
|
|
|
6 |
H |
0.146 |
|
|
|
7 |
H |
0.146 |
|
|
|
8 |
H |
0.044 |
|
|
|
9 |
H |
0.044 |
|
|
|
10 |
H |
0.052 |
|
|
|
11 |
H |
0.052 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.798 |
1.001 |
0.000 |
1.281 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.919 |
0.609 |
0.000 |
y |
0.609 |
-23.659 |
0.000 |
z |
0.000 |
0.000 |
-24.825 |
|
Traceless |
| x | y | z |
x |
-2.677 |
0.609 |
0.000 |
y |
0.609 |
2.213 |
0.000 |
z |
0.000 |
0.000 |
0.464 |
|
Polar |
3z2-r2 | 0.929 |
x2-y2 | -3.260 |
xy | 0.609 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.686 |
0.445 |
0.000 |
y |
0.445 |
6.339 |
0.000 |
z |
0.000 |
0.000 |
6.074 |
<r2> (average value of r
2) Å
2
<r2> |
76.926 |
(<r2>)1/2 |
8.771 |