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' |
3742 |
3392 |
6.46 |
|
|
|
2 |
A' |
3219 |
2917 |
13.75 |
|
|
|
3 |
A' |
2580 |
2339 |
6.09 |
|
|
|
4 |
A' |
1804 |
1635 |
28.38 |
|
|
|
5 |
A' |
1601 |
1451 |
4.72 |
|
|
|
6 |
A' |
1493 |
1353 |
19.80 |
|
|
|
7 |
A' |
1188 |
1077 |
17.94 |
|
|
|
8 |
A' |
989 |
897 |
171.40 |
|
|
|
9 |
A' |
882 |
799 |
53.39 |
|
|
|
10 |
A' |
627 |
569 |
9.96 |
|
|
|
11 |
A' |
245 |
222 |
16.90 |
|
|
|
12 |
A" |
3824 |
3466 |
12.77 |
|
|
|
13 |
A" |
3258 |
2953 |
6.39 |
|
|
|
14 |
A" |
1500 |
1359 |
0.04 |
|
|
|
15 |
A" |
1295 |
1174 |
0.00 |
|
|
|
16 |
A" |
969 |
879 |
0.01 |
|
|
|
17 |
A" |
431 |
391 |
2.71 |
|
|
|
18 |
A" |
289 |
262 |
59.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14967.7 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13566.7 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 |
N |
-0.377 |
|
|
|
2 |
C |
0.216 |
|
|
|
3 |
C |
-0.187 |
|
|
|
4 |
N |
-0.134 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
H |
0.148 |
|
|
|
7 |
H |
0.093 |
|
|
|
8 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.758 |
2.327 |
0.000 |
2.916 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.537 |
7.097 |
0.000 |
y |
7.097 |
-30.194 |
0.000 |
z |
0.000 |
0.000 |
-21.742 |
|
Traceless |
| x | y | z |
x |
-0.569 |
7.097 |
0.000 |
y |
7.097 |
-6.054 |
0.000 |
z |
0.000 |
0.000 |
6.623 |
|
Polar |
3z2-r2 | 13.246 |
x2-y2 | 3.657 |
xy | 7.097 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.094 |
-0.924 |
0.000 |
y |
-0.924 |
5.528 |
0.000 |
z |
0.000 |
0.000 |
4.018 |
<r2> (average value of r
2) Å
2
<r2> |
82.230 |
(<r2>)1/2 |
9.068 |