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S1C2
Vibrational Frequencies calculated at wB97X-D/6-31G*
Geometric Data calculated at wB97X-D/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at wB97X-D/6-31G*
| hartrees |
Energy at 0K | -260.948771 |
Energy at 298.15K | -260.953830 |
HF Energy | -260.948771 |
Nuclear repulsion energy | 127.599514 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at wB97X-D/6-31G*
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' |
3587 |
3402 |
38.05 |
|
|
|
2 |
A' |
1652 |
1567 |
82.93 |
|
|
|
3 |
A' |
1464 |
1389 |
229.94 |
|
|
|
4 |
A' |
1059 |
1005 |
18.66 |
|
|
|
5 |
A' |
826 |
784 |
157.64 |
|
|
|
6 |
A' |
742 |
703 |
102.31 |
|
|
|
7 |
A' |
657 |
623 |
112.11 |
|
|
|
8 |
A" |
3724 |
3532 |
53.95 |
|
|
|
9 |
A" |
1775 |
1683 |
314.41 |
|
|
|
10 |
A" |
1276 |
1210 |
45.15 |
|
|
|
11 |
A" |
583 |
553 |
2.11 |
|
|
|
12 |
A" |
435 |
413 |
29.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8890.0 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8432.2 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.
Geometric Data calculated at wB97X-D/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.073 |
-1.241 |
0.000 |
N2 |
0.006 |
0.142 |
0.000 |
O3 |
0.006 |
0.681 |
1.091 |
O4 |
0.006 |
0.681 |
-1.091 |
H5 |
-0.322 |
-1.604 |
-0.859 |
H6 |
-0.322 |
-1.604 |
0.859 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3842 | 2.2109 | 2.2109 | 1.0126 | 1.0126 |
N2 | 1.3842 | | 1.2169 | 1.2169 | 1.9728 | 1.9728 | O3 | 2.2109 | 1.2169 | | 2.1817 | 3.0214 | 2.3199 | O4 | 2.2109 | 1.2169 | 2.1817 | | 2.3199 | 3.0214 | H5 | 1.0126 | 1.9728 | 3.0214 | 2.3199 | | 1.7176 | H6 | 1.0126 | 1.9728 | 2.3199 | 3.0214 | 1.7176 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.271 |
|
N1 |
N2 |
O4 |
116.271 |
N2 |
N1 |
H5 |
109.828 |
|
N2 |
N1 |
H6 |
109.828 |
O3 |
N2 |
O4 |
127.393 |
|
H5 |
N1 |
H6 |
116.022 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.545 |
|
|
|
2 |
N |
0.601 |
|
|
|
3 |
O |
-0.404 |
|
|
|
4 |
O |
-0.404 |
|
|
|
5 |
H |
0.376 |
|
|
|
6 |
H |
0.376 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.358 |
-3.642 |
0.000 |
3.887 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.888 |
2.441 |
0.000 |
y |
2.441 |
-19.977 |
0.000 |
z |
0.000 |
0.000 |
-23.793 |
|
Traceless |
| x | y | z |
x |
-0.003 |
2.441 |
0.000 |
y |
2.441 |
2.863 |
0.000 |
z |
0.000 |
0.000 |
-2.860 |
|
Polar |
3z2-r2 | -5.721 |
x2-y2 | -1.910 |
xy | 2.441 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.580 |
0.075 |
0.000 |
y |
0.075 |
3.850 |
0.000 |
z |
0.000 |
0.000 |
4.248 |
<r2> (average value of r
2) Å
2
<r2> |
57.913 |
(<r2>)1/2 |
7.610 |