All results from a given calculation for CH3NCO (methylisocyante)
using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
Cs |
1A' |
Energy calculated at QCISD(T)=FULL/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -207.756798 |
Energy at 298.15K | |
HF Energy | -206.866565 |
Nuclear repulsion energy | 104.030847 |
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/6-311+G(3df,2p)
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.363 |
1.070 |
0.000 |
N2 |
0.000 |
0.598 |
0.000 |
C3 |
-0.567 |
-0.465 |
0.000 |
O4 |
-1.239 |
-1.428 |
0.000 |
H5 |
1.355 |
2.157 |
0.000 |
H6 |
1.892 |
0.725 |
0.888 |
H7 |
1.892 |
0.725 |
-0.888 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
O4 |
H5 |
H6 |
H7 |
C1 | | 1.4427 | 2.4659 | 3.6071 | 1.0868 | 1.0897 | 1.0897 |
N2 | 1.4427 | | 1.2040 | 2.3743 | 2.0655 | 2.0938 | 2.0938 | C3 | 2.4659 | 1.2040 | | 1.1745 | 3.2503 | 2.8722 | 2.8722 | O4 | 3.6071 | 2.3743 | 1.1745 | | 4.4246 | 3.9020 | 3.9020 | H5 | 1.0868 | 2.0655 | 3.2503 | 4.4246 | | 1.7686 | 1.7686 | H6 | 1.0897 | 2.0938 | 2.8722 | 3.9020 | 1.7686 | | 1.7762 | H7 | 1.0897 | 2.0938 | 2.8722 | 3.9020 | 1.7686 | 1.7762 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
137.212 |
|
N2 |
C1 |
H5 |
108.672 |
N2 |
C1 |
H6 |
110.774 |
|
N2 |
C1 |
H7 |
110.774 |
N2 |
C3 |
O4 |
173.179 |
|
H5 |
C1 |
H6 |
108.697 |
H5 |
C1 |
H7 |
108.697 |
|
H6 |
C1 |
H7 |
109.174 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability