All results from a given calculation for C2H5CN (ethyl cyanide)
using model chemistry: CCSD(T)=FULL/aug-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(T)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -171.853041 |
Energy at 298.15K | |
HF Energy | -171.022705 |
Nuclear repulsion energy | 103.159152 |
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(T)=FULL/aug-cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.505 |
0.559 |
0.000 |
C2 |
0.000 |
0.815 |
0.000 |
C3 |
-0.767 |
-0.427 |
0.000 |
N4 |
-1.356 |
-1.424 |
0.000 |
H5 |
2.039 |
1.508 |
0.000 |
H6 |
1.799 |
-0.006 |
0.883 |
H7 |
1.799 |
-0.006 |
-0.883 |
H8 |
-0.289 |
1.393 |
0.878 |
H9 |
-0.289 |
1.393 |
-0.878 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.5269 | 2.4768 | 3.4810 | 1.0888 | 1.0886 | 1.0886 | 2.1647 | 2.1647 |
C2 | 1.5269 | | 1.4595 | 2.6174 | 2.1538 | 2.1658 | 2.1658 | 1.0899 | 1.0899 | C3 | 2.4768 | 1.4595 | | 1.1581 | 3.4085 | 2.7459 | 2.7459 | 2.0761 | 2.0761 | N4 | 3.4810 | 2.6174 | 1.1581 | | 4.4857 | 3.5695 | 3.5695 | 3.1374 | 3.1374 | H5 | 1.0888 | 2.1538 | 3.4085 | 4.4857 | | 1.7691 | 1.7691 | 2.4911 | 2.4911 | H6 | 1.0886 | 2.1658 | 2.7459 | 3.5695 | 1.7691 | | 1.7653 | 2.5138 | 3.0688 | H7 | 1.0886 | 2.1658 | 2.7459 | 3.5695 | 1.7691 | 1.7653 | | 3.0688 | 2.5138 | H8 | 2.1647 | 1.0899 | 2.0761 | 3.1374 | 2.4911 | 2.5138 | 3.0688 | | 1.7552 | H9 | 2.1647 | 1.0899 | 2.0761 | 3.1374 | 2.4911 | 3.0688 | 2.5138 | 1.7552 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.047 |
|
C1 |
C2 |
H8 |
110.518 |
C1 |
C2 |
H9 |
110.518 |
|
C2 |
C1 |
H5 |
109.723 |
C2 |
C1 |
H6 |
110.679 |
|
C2 |
C1 |
H7 |
110.679 |
C2 |
C3 |
N4 |
178.859 |
|
C3 |
C2 |
H8 |
108.168 |
C3 |
C2 |
H9 |
108.168 |
|
H5 |
C1 |
H6 |
108.676 |
H5 |
C1 |
H7 |
108.676 |
|
H6 |
C1 |
H7 |
108.350 |
H8 |
C2 |
H9 |
107.258 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability