All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)
using model chemistry: CCSD/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/cc-pVTZ
| hartrees |
Energy at 0K | -555.856319 |
Energy at 298.15K | |
HF Energy | -554.900930 |
Nuclear repulsion energy | 245.235745 |
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-pVTZ
Geometric Data calculated at CCSD/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.344 |
-0.008 |
0.000 |
S2 |
-1.498 |
0.090 |
0.000 |
C3 |
0.832 |
1.441 |
0.000 |
C4 |
0.832 |
-0.729 |
1.254 |
C5 |
0.832 |
-0.729 |
-1.254 |
H6 |
-1.724 |
-1.231 |
0.000 |
H7 |
1.924 |
1.458 |
0.000 |
H8 |
0.482 |
1.973 |
-0.885 |
H9 |
0.482 |
1.973 |
0.885 |
H10 |
1.925 |
-0.753 |
1.267 |
H11 |
1.925 |
-0.753 |
-1.267 |
H12 |
0.485 |
-0.224 |
2.155 |
H13 |
0.472 |
-1.758 |
1.279 |
H14 |
0.485 |
-0.224 |
-2.155 |
H15 |
0.472 |
-1.758 |
-1.279 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 | | 1.8445 | 1.5292 | 1.5271 | 1.5271 | 2.4023 | 2.1551 | 2.1744 | 2.1744 | 2.1588 | 2.1588 | 2.1699 | 2.1720 | 2.1699 | 2.1720 |
S2 | 1.8445 | | 2.6933 | 2.7703 | 2.7703 | 1.3408 | 3.6849 | 2.8722 | 2.8722 | 3.7461 | 3.7461 | 2.9448 | 2.9891 | 2.9448 | 2.9891 | C3 | 1.5292 | 2.6933 | | 2.5068 | 2.5068 | 3.6979 | 1.0917 | 1.0904 | 1.0904 | 2.7594 | 2.7594 | 2.7449 | 3.4648 | 2.7449 | 3.4648 | C4 | 1.5271 | 2.7703 | 2.5068 | | 2.5086 | 2.8909 | 2.7475 | 3.4646 | 2.7502 | 1.0931 | 2.7481 | 1.0893 | 1.0908 | 3.4636 | 2.7584 | C5 | 1.5271 | 2.7703 | 2.5068 | 2.5086 | | 2.8909 | 2.7475 | 2.7502 | 3.4646 | 2.7481 | 1.0931 | 3.4636 | 2.7584 | 1.0893 | 1.0908 | H6 | 2.4023 | 1.3408 | 3.6979 | 2.8909 | 2.8909 | | 4.5316 | 3.9898 | 3.9898 | 3.8918 | 3.8918 | 3.2456 | 2.5949 | 3.2456 | 2.5949 | H7 | 2.1551 | 3.6849 | 1.0917 | 2.7475 | 2.7475 | 4.5316 | | 1.7684 | 1.7684 | 2.5483 | 2.5483 | 3.0887 | 3.7537 | 3.0887 | 3.7537 | H8 | 2.1744 | 2.8722 | 1.0904 | 3.4646 | 2.7502 | 3.9898 | 1.7684 | | 1.7700 | 3.7612 | 3.1083 | 3.7505 | 4.3141 | 2.5375 | 3.7527 | H9 | 2.1744 | 2.8722 | 1.0904 | 2.7502 | 3.4646 | 3.9898 | 1.7684 | 1.7700 | | 3.1083 | 3.7612 | 2.5375 | 3.7527 | 3.7505 | 4.3141 | H10 | 2.1588 | 3.7461 | 2.7594 | 1.0931 | 2.7481 | 3.8918 | 2.5483 | 3.7612 | 3.1083 | | 2.5340 | 1.7726 | 1.7672 | 3.7498 | 3.0995 | H11 | 2.1588 | 3.7461 | 2.7594 | 2.7481 | 1.0931 | 3.8918 | 2.5483 | 3.1083 | 3.7612 | 2.5340 | | 3.7498 | 3.0995 | 1.7726 | 1.7672 | H12 | 2.1699 | 2.9448 | 2.7449 | 1.0893 | 3.4636 | 3.2456 | 3.0887 | 3.7505 | 2.5375 | 1.7726 | 3.7498 | | 1.7669 | 4.3091 | 3.7613 | H13 | 2.1720 | 2.9891 | 3.4648 | 1.0908 | 2.7584 | 2.5949 | 3.7537 | 4.3141 | 3.7527 | 1.7672 | 3.0995 | 1.7669 | | 3.7613 | 2.5587 | H14 | 2.1699 | 2.9448 | 2.7449 | 3.4636 | 1.0893 | 3.2456 | 3.0887 | 2.5375 | 3.7505 | 3.7498 | 1.7726 | 4.3091 | 3.7613 | | 1.7669 | H15 | 2.1720 | 2.9891 | 3.4648 | 2.7584 | 1.0908 | 2.5949 | 3.7537 | 3.7527 | 4.3141 | 3.0995 | 1.7672 | 3.7613 | 2.5587 | 1.7669 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
H6 |
96.632 |
|
C1 |
C3 |
H7 |
109.497 |
C1 |
C3 |
H8 |
111.101 |
|
C1 |
C3 |
H9 |
111.101 |
C1 |
C4 |
H10 |
109.846 |
|
C1 |
C4 |
H12 |
110.950 |
C1 |
C4 |
H13 |
111.030 |
|
C1 |
C5 |
H11 |
109.846 |
C1 |
C5 |
H14 |
110.950 |
|
C1 |
C5 |
H15 |
111.030 |
S2 |
C1 |
C3 |
105.567 |
|
S2 |
C1 |
C4 |
110.150 |
S2 |
C1 |
C5 |
110.150 |
|
C3 |
C1 |
C4 |
110.214 |
C3 |
C1 |
C5 |
110.214 |
|
C4 |
C1 |
C5 |
110.442 |
H7 |
C3 |
H8 |
108.270 |
|
H7 |
C3 |
H9 |
108.270 |
H8 |
C3 |
H9 |
108.512 |
|
H10 |
C4 |
H12 |
108.622 |
H10 |
C4 |
H13 |
108.033 |
|
H11 |
C5 |
H14 |
108.622 |
H11 |
C5 |
H15 |
108.033 |
|
H12 |
C4 |
H13 |
108.273 |
H14 |
C5 |
H15 |
108.273 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability