All results from a given calculation for C3H3NO (Isoxazole)
using model chemistry: CCSD/cc-pVQZ
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/cc-pVQZ
| hartrees |
Energy at 0K | -245.659034 |
Energy at 298.15K | |
HF Energy | -244.692189 |
Nuclear repulsion energy | 162.962605 |
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/cc-pVQZ
Geometric Data calculated at CCSD/cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.123 |
0.369 |
0.000 |
C2 |
0.612 |
-0.959 |
0.000 |
C3 |
0.000 |
1.118 |
0.000 |
N4 |
-0.689 |
-0.981 |
0.000 |
O5 |
-1.087 |
0.340 |
0.000 |
H6 |
2.143 |
0.698 |
0.000 |
H7 |
1.148 |
-1.892 |
0.000 |
H8 |
-0.180 |
2.177 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
O5 |
H6 |
H7 |
H8 |
C1 | | 1.4234 | 1.3495 | 2.2595 | 2.2093 | 1.0725 | 2.2612 | 2.2288 |
C2 | 1.4234 | | 2.1657 | 1.3007 | 2.1381 | 2.2569 | 1.0760 | 3.2352 | C3 | 1.3495 | 2.1657 | | 2.2098 | 1.3367 | 2.1842 | 3.2217 | 1.0744 | N4 | 2.2595 | 1.3007 | 2.2098 | | 1.3798 | 3.2928 | 2.0504 | 3.1995 | O5 | 2.2093 | 2.1381 | 1.3367 | 1.3798 | | 3.2498 | 3.1583 | 2.0489 | H6 | 1.0725 | 2.2569 | 2.1842 | 3.2928 | 3.2498 | | 2.7746 | 2.7547 | H7 | 2.2612 | 1.0760 | 3.2217 | 2.0504 | 3.1583 | 2.7746 | | 4.2807 | H8 | 2.2288 | 3.2352 | 1.0744 | 3.1995 | 2.0489 | 2.7547 | 4.2807 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
112.010 |
|
C1 |
C2 |
H7 |
129.043 |
C1 |
C3 |
O5 |
110.666 |
|
C1 |
C3 |
H8 |
133.384 |
C2 |
C1 |
C3 |
102.679 |
|
C2 |
C1 |
H6 |
128.898 |
C2 |
N4 |
O5 |
105.779 |
|
C3 |
C1 |
H6 |
128.423 |
C3 |
O5 |
N4 |
108.866 |
|
N4 |
C2 |
H7 |
118.947 |
O5 |
C3 |
H8 |
115.950 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability