Jump to
S1C2
Energy calculated at QCISD(T)=FULL/6-31G*
| hartrees |
Energy at 0K | -168.146333 |
Energy at 298.15K | |
HF Energy | -167.624567 |
Nuclear repulsion energy | 59.640856 |
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 QCISD(T)=FULL/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 |
Σ |
3522 |
3522 |
|
|
|
|
2 |
Σ |
2300 |
2300 |
|
|
|
|
3 |
Σ |
1255 |
1255 |
|
|
|
|
4 |
Π |
546 |
546 |
|
|
|
|
4 |
Π |
546 |
546 |
|
|
|
|
5 |
Π |
249i |
249i |
|
|
|
|
5 |
Π |
249i |
249i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3835.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3835.7 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 QCISD(T)=FULL/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.200 |
N2 |
0.000 |
0.000 |
-0.023 |
C3 |
0.000 |
0.000 |
-1.196 |
H4 |
0.000 |
0.000 |
-2.263 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2223 | 2.3956 | 3.4626 |
N2 | 1.2223 | | 1.1733 | 2.2403 | C3 | 2.3956 | 1.1733 | | 1.0670 | H4 | 3.4626 | 2.2403 | 1.0670 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
180.000 |
|
N2 |
C3 |
H4 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)=FULL/6-31G*
| hartrees |
Energy at 0K | -168.146691 |
Energy at 298.15K | -168.147330 |
HF Energy | -167.620076 |
Nuclear repulsion energy | 59.613008 |
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 QCISD(T)=FULL/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' |
3480 |
3480 |
|
|
|
|
2 |
A' |
2261 |
2261 |
|
|
|
|
3 |
A' |
1264 |
1264 |
|
|
|
|
4 |
A' |
539 |
539 |
|
|
|
|
5 |
A' |
344 |
344 |
|
|
|
|
6 |
A" |
543 |
543 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4215.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4215.5 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 QCISD(T)=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.859 |
-0.832 |
0.000 |
N2 |
0.000 |
0.033 |
0.000 |
C3 |
0.916 |
0.779 |
0.000 |
H4 |
1.373 |
1.746 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
C3 |
H4 |
O1 | | 1.2190 | 2.3972 | 3.4101 |
N2 | 1.2190 | | 1.1816 | 2.1955 | C3 | 2.3972 | 1.1816 | | 1.0696 | H4 | 3.4101 | 2.1955 | 1.0696 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C3 |
173.946 |
|
N2 |
C3 |
H4 |
154.449 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability