Vibrational Frequencies calculated at wB97X-D/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 |
3908 |
3732 |
23.44 |
|
|
|
2 |
A |
3643 |
3480 |
4.35 |
|
|
|
3 |
A |
3556 |
3396 |
1.55 |
|
|
|
4 |
A |
3135 |
2994 |
26.42 |
|
|
|
5 |
A |
3054 |
2917 |
54.76 |
|
|
|
6 |
A |
1670 |
1596 |
29.56 |
|
|
|
7 |
A |
1521 |
1453 |
0.12 |
|
|
|
8 |
A |
1435 |
1371 |
34.94 |
|
|
|
9 |
A |
1391 |
1329 |
2.55 |
|
|
|
10 |
A |
1375 |
1313 |
5.74 |
|
|
|
11 |
A |
1174 |
1122 |
37.59 |
|
|
|
12 |
A |
1120 |
1070 |
32.19 |
|
|
|
13 |
A |
1033 |
986 |
222.22 |
|
|
|
14 |
A |
925 |
884 |
4.44 |
|
|
|
15 |
A |
803 |
767 |
158.55 |
|
|
|
16 |
A |
486 |
465 |
48.84 |
|
|
|
17 |
A |
383 |
366 |
92.49 |
|
|
|
18 |
A |
265 |
253 |
71.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15438.2 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 14746.6 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 wB97X-D/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.312 |
|
|
|
2 |
C |
0.110 |
|
|
|
3 |
O |
-0.339 |
|
|
|
4 |
H |
0.117 |
|
|
|
5 |
H |
0.103 |
|
|
|
6 |
H |
0.082 |
|
|
|
7 |
H |
0.084 |
|
|
|
8 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.351 |
-1.091 |
1.241 |
1.689 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.403 |
-1.466 |
-2.021 |
y |
-1.466 |
-17.271 |
-1.434 |
z |
-2.021 |
-1.434 |
-16.669 |
|
Traceless |
| x | y | z |
x |
-6.433 |
-1.466 |
-2.021 |
y |
-1.466 |
2.765 |
-1.434 |
z |
-2.021 |
-1.434 |
3.669 |
|
Polar |
3z2-r2 | 7.337 |
x2-y2 | -6.132 |
xy | -1.466 |
xz | -2.021 |
yz | -1.434 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.292 |
-0.042 |
-0.067 |
y |
-0.042 |
3.945 |
-0.101 |
z |
-0.067 |
-0.101 |
3.830 |
<r2> (average value of r
2) Å
2
<r2> |
49.441 |
(<r2>)1/2 |
7.031 |