Jump to
S1C2
S1C3
Vibrational Frequencies calculated at MP2/6-311G**
Geometric Data calculated at MP2/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C3
Vibrational Frequencies calculated at MP2/6-311G**
Geometric Data calculated at MP2/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C2
Energy calculated at MP2/6-311G**
| | hartrees |
| Energy at 0K | -279.627341 |
| Energy at 298.15K | -279.629503 |
| HF Energy | -278.884158 |
| Nuclear repulsion energy | 117.340517 |
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 MP2/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1364 |
1296 |
150.34 |
|
|
|
| 2 |
A1 |
909 |
864 |
90.63 |
|
|
|
| 3 |
A1 |
637 |
606 |
0.37 |
|
|
|
| 4 |
B1 |
760 |
722 |
10.57 |
|
|
|
| 5 |
B2 |
1903 |
1808 |
222.12 |
|
|
|
| 6 |
B2 |
456 |
433 |
9.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3014.4 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2864.3 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 MP2/6-311G**
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.000 |
-0.108 |
| O2 |
0.000 |
0.000 |
1.273 |
| O3 |
0.000 |
1.103 |
-0.590 |
| O4 |
0.000 |
-1.103 |
-0.590 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
| N1 | | 1.3808 | 1.2037 | 1.2037 |
O2 | 1.3808 | | 2.1649 | 2.1649 | O3 | 1.2037 | 2.1649 | | 2.2060 | O4 | 1.2037 | 2.1649 | 2.2060 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O2 |
N1 |
O3 |
113.604 |
|
O2 |
N1 |
O4 |
113.604 |
| O3 |
N1 |
O4 |
132.793 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability