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S1C2
Vibrational Frequencies calculated at M06-2X/6-31G(2df,p)
Geometric Data calculated at M06-2X/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at M06-2X/6-31G(2df,p)
| hartrees |
Energy at 0K | -260.949648 |
Energy at 298.15K | -260.954745 |
HF Energy | -260.949648 |
Nuclear repulsion energy | 128.305260 |
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 M06-2X/6-31G(2df,p)
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' |
3561 |
3392 |
44.18 |
|
|
|
2 |
A' |
1612 |
1535 |
94.34 |
|
|
|
3 |
A' |
1482 |
1412 |
198.55 |
|
|
|
4 |
A' |
1073 |
1022 |
18.53 |
|
|
|
5 |
A' |
850 |
809 |
104.65 |
|
|
|
6 |
A' |
753 |
717 |
102.95 |
|
|
|
7 |
A' |
662 |
631 |
113.35 |
|
|
|
8 |
A" |
3699 |
3523 |
69.41 |
|
|
|
9 |
A" |
1797 |
1711 |
359.87 |
|
|
|
10 |
A" |
1267 |
1207 |
47.29 |
|
|
|
11 |
A" |
590 |
562 |
1.38 |
|
|
|
12 |
A" |
439 |
418 |
25.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8892.9 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 8469.6 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.
Geometric Data calculated at M06-2X/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.068 |
-1.238 |
0.000 |
N2 |
0.009 |
0.143 |
0.000 |
O3 |
0.009 |
0.678 |
1.083 |
O4 |
0.009 |
0.678 |
-1.083 |
H5 |
-0.336 |
-1.588 |
-0.859 |
H6 |
-0.336 |
-1.588 |
0.859 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3828 | 2.2015 | 2.2015 | 1.0116 | 1.0116 |
N2 | 1.3828 | | 1.2073 | 1.2073 | 1.9632 | 1.9632 | O3 | 2.2015 | 1.2073 | | 2.1652 | 3.0037 | 2.3029 | O4 | 2.2015 | 1.2073 | 2.1652 | | 2.3029 | 3.0037 | H5 | 1.0116 | 1.9632 | 3.0037 | 2.3029 | | 1.7175 | H6 | 1.0116 | 1.9632 | 2.3029 | 3.0037 | 1.7175 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.251 |
|
N1 |
N2 |
O4 |
116.251 |
N2 |
N1 |
H5 |
109.172 |
|
N2 |
N1 |
H6 |
109.172 |
O3 |
N2 |
O4 |
127.446 |
|
H5 |
N1 |
H6 |
116.187 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.414 |
|
|
|
2 |
N |
0.656 |
|
|
|
3 |
O |
-0.427 |
|
|
|
4 |
O |
-0.427 |
|
|
|
5 |
H |
0.306 |
|
|
|
6 |
H |
0.306 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.225 |
-3.472 |
0.000 |
3.682 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.790 |
2.246 |
0.000 |
y |
2.246 |
-19.990 |
0.000 |
z |
0.000 |
0.000 |
-23.640 |
|
Traceless |
| x | y | z |
x |
0.025 |
2.246 |
0.000 |
y |
2.246 |
2.725 |
0.000 |
z |
0.000 |
0.000 |
-2.750 |
|
Polar |
3z2-r2 | -5.500 |
x2-y2 | -1.799 |
xy | 2.246 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.020 |
0.097 |
0.000 |
y |
0.097 |
4.040 |
0.000 |
z |
0.000 |
0.000 |
4.347 |
<r2> (average value of r
2) Å
2
<r2> |
57.378 |
(<r2>)1/2 |
7.575 |