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 |
3899 |
3534 |
27.35 |
|
|
|
2 |
A |
3893 |
3529 |
35.50 |
|
|
|
3 |
A |
3794 |
3439 |
17.52 |
|
|
|
4 |
A |
3787 |
3433 |
35.30 |
|
|
|
5 |
A |
3756 |
3405 |
7.35 |
|
|
|
6 |
A |
1880 |
1704 |
429.51 |
|
|
|
7 |
A |
1788 |
1621 |
147.14 |
|
|
|
8 |
A |
1769 |
1604 |
51.23 |
|
|
|
9 |
A |
1575 |
1428 |
144.33 |
|
|
|
10 |
A |
1294 |
1173 |
40.96 |
|
|
|
11 |
A |
1228 |
1113 |
61.10 |
|
|
|
12 |
A |
1187 |
1076 |
26.32 |
|
|
|
13 |
A |
1006 |
912 |
14.70 |
|
|
|
14 |
A |
884 |
801 |
132.00 |
|
|
|
15 |
A |
847 |
767 |
89.99 |
|
|
|
16 |
A |
682 |
618 |
187.56 |
|
|
|
17 |
A |
613 |
555 |
256.85 |
|
|
|
18 |
A |
589 |
533 |
18.19 |
|
|
|
19 |
A |
519 |
471 |
0.61 |
|
|
|
20 |
A |
432 |
392 |
16.83 |
|
|
|
21 |
A |
374 |
339 |
65.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17898.1 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 16222.9 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.442 |
|
|
|
2 |
N |
-0.478 |
|
|
|
3 |
N |
-0.401 |
|
|
|
4 |
N |
-0.392 |
|
|
|
5 |
H |
0.126 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.193 |
|
|
|
9 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.800 |
-2.955 |
-0.006 |
3.061 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.562 |
-0.992 |
2.898 |
y |
-0.992 |
-26.475 |
0.513 |
z |
2.898 |
0.513 |
-27.001 |
|
Traceless |
| x | y | z |
x |
9.176 |
-0.992 |
2.898 |
y |
-0.992 |
-4.194 |
0.513 |
z |
2.898 |
0.513 |
-4.982 |
|
Polar |
3z2-r2 | -9.964 |
x2-y2 | 8.913 |
xy | -0.992 |
xz | 2.898 |
yz | 0.513 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.361 |
-0.338 |
0.027 |
y |
-0.338 |
6.128 |
0.002 |
z |
0.027 |
0.002 |
3.562 |
<r2> (average value of r
2) Å
2
<r2> |
71.660 |
(<r2>)1/2 |
8.465 |