All results from a given calculation for CH3NCO (methylisocyante)
using model chemistry: CCSD=FULL/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
Cs |
1A' |
Energy calculated at CCSD=FULL/daug-cc-pVTZ
| hartrees |
Energy at 0K | -207.714727 |
Energy at 298.15K | |
HF Energy | -206.872302 |
Nuclear repulsion energy | 104.519991 |
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 CCSD=FULL/daug-cc-pVTZ
Geometric Data calculated at CCSD=FULL/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.321 |
1.128 |
0.000 |
N2 |
0.000 |
0.569 |
0.000 |
C3 |
-0.551 |
-0.488 |
0.000 |
O4 |
-1.200 |
-1.459 |
0.000 |
H5 |
1.245 |
2.209 |
0.000 |
H6 |
1.869 |
0.817 |
0.886 |
H7 |
1.869 |
0.817 |
-0.886 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
O4 |
H5 |
H6 |
H7 |
C1 | | 1.4343 | 2.4728 | 3.6121 | 1.0843 | 1.0869 | 1.0869 |
N2 | 1.4343 | | 1.1919 | 2.3565 | 2.0592 | 2.0833 | 2.0833 | C3 | 2.4728 | 1.1919 | | 1.1681 | 3.2404 | 2.8888 | 2.8888 | O4 | 3.6121 | 2.3565 | 1.1681 | | 4.4085 | 3.9225 | 3.9225 | H5 | 1.0843 | 2.0592 | 3.2404 | 4.4085 | | 1.7643 | 1.7643 | H6 | 1.0869 | 2.0833 | 2.8888 | 3.9225 | 1.7643 | | 1.7712 | H7 | 1.0869 | 2.0833 | 2.8888 | 3.9225 | 1.7643 | 1.7712 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
140.468 |
|
N2 |
C1 |
H5 |
108.900 |
N2 |
C1 |
H6 |
110.685 |
|
N2 |
C1 |
H7 |
110.685 |
N2 |
C3 |
O4 |
173.791 |
|
H5 |
C1 |
H6 |
108.696 |
H5 |
C1 |
H7 |
108.696 |
|
H6 |
C1 |
H7 |
109.130 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability