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S1C2
Vibrational Frequencies calculated at CBS-Q
Geometric Data calculated at CBS-Q
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CBS-Q
| | hartrees |
| Energy at 0K | -260.721112 |
| Energy at 298.15K | -260.726525 |
| HF Energy | -259.638691 |
| Nuclear repulsion energy | 130.689247 |
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 CBS-Q
| 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' |
3806 |
3806 |
53.86 |
|
|
|
| 2 |
A' |
1805 |
1805 |
91.12 |
|
|
|
| 3 |
A' |
1633 |
1633 |
283.33 |
|
|
|
| 4 |
A' |
1175 |
1175 |
20.69 |
|
|
|
| 5 |
A' |
927 |
927 |
128.36 |
|
|
|
| 6 |
A' |
817 |
817 |
99.47 |
|
|
|
| 7 |
A' |
710 |
710 |
185.40 |
|
|
|
| 8 |
A" |
3941 |
3941 |
81.98 |
|
|
|
| 9 |
A" |
1902 |
1902 |
596.42 |
|
|
|
| 10 |
A" |
1387 |
1387 |
109.50 |
|
|
|
| 11 |
A" |
647 |
647 |
1.24 |
|
|
|
| 12 |
A" |
472 |
472 |
32.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9610.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9610.6 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 CBS-Q
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.025 |
-1.220 |
0.000 |
| N2 |
0.033 |
0.135 |
0.000 |
| O3 |
0.025 |
0.667 |
1.059 |
| O4 |
0.025 |
0.667 |
-1.059 |
| H5 |
-0.401 |
-1.538 |
-0.844 |
| H6 |
-0.401 |
-1.538 |
0.844 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3558 | 2.1641 | 2.1641 | 0.9971 | 0.9971 |
N2 | 1.3558 | | 1.1848 | 1.1848 | 1.9241 | 1.9241 | O3 | 2.1641 | 1.1848 | | 2.1177 | 2.9436 | 2.2565 | O4 | 2.1641 | 1.1848 | 2.1177 | | 2.2565 | 2.9436 | H5 | 0.9971 | 1.9241 | 2.9436 | 2.2565 | | 1.6871 | H6 | 0.9971 | 1.9241 | 2.2565 | 2.9436 | 1.6871 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.653 |
|
N1 |
N2 |
O4 |
116.653 |
| N2 |
N1 |
H5 |
108.764 |
|
N2 |
N1 |
H6 |
108.764 |
| O3 |
N2 |
O4 |
126.680 |
|
H5 |
N1 |
H6 |
115.559 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability