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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C(CH3)3SH (2-Propanethiol, 2-methyl-)
1A' CS
1910171554
InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3 INChIKey=WMXCDAVJEZZYLT-UHFFFAOYSA-N
B2PLYP/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3491 |
-0.0089 |
0.0000 |
|
-0.3483 |
-0.0256 |
0.0000 |
| S2 |
-1.5027 |
0.0922 |
0.0000 |
|
1.4966 |
0.1641 |
-0.0000 |
| C3 |
0.8338 |
1.4443 |
0.0000 |
|
-0.9021 |
1.4027 |
-0.0000 |
| C4 |
0.8338 |
-0.7316 |
1.2590 |
|
-0.7977 |
-0.7708 |
1.2590 |
| C5 |
0.8338 |
-0.7316 |
-1.2590 |
|
-0.7977 |
-0.7708 |
-1.2590 |
| H6 |
-1.7275 |
-1.2374 |
0.0000 |
|
1.7848 |
-1.1532 |
0.0000 |
| H7 |
1.9266 |
1.4677 |
0.0000 |
|
-1.9947 |
1.3737 |
-0.0000 |
| H8 |
0.4843 |
1.9798 |
-0.8849 |
|
-0.5787 |
1.9543 |
-0.8849 |
| H9 |
0.4843 |
1.9798 |
0.8849 |
|
-0.5787 |
1.9543 |
0.8849 |
| H10 |
1.9278 |
-0.7578 |
1.2803 |
|
-1.8893 |
-0.8493 |
1.2803 |
| H11 |
1.9278 |
-0.7578 |
-1.2803 |
|
-1.8893 |
-0.8493 |
-1.2803 |
| H12 |
0.4831 |
-0.2278 |
2.1604 |
|
-0.4716 |
-0.2507 |
2.1604 |
| H13 |
0.4755 |
-1.7633 |
1.2878 |
|
-0.3904 |
-1.7840 |
1.2878 |
| H14 |
0.4831 |
-0.2278 |
-2.1604 |
|
-0.4716 |
-0.2507 |
-2.1604 |
| H15 |
0.4755 |
-1.7633 |
-1.2878 |
|
-0.3904 |
-1.7840 |
-1.2878 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8546 |
1.5319 |
1.5304 |
1.5304 |
2.4128 |
2.1607 |
2.1809 |
2.1809 |
2.1662 |
2.1662 |
2.1755 |
2.1799 |
2.1755 |
2.1799 |
| S2 |
1.8546 |
| 2.6995 |
2.7790 |
2.7790 |
1.3485 |
3.6949 |
2.8800 |
2.8800 |
3.7590 |
3.7590 |
2.9518 |
3.0024 |
2.9518 |
3.0024 |
| C3 |
1.5319 |
2.6995 |
| 2.5139 |
2.5139 |
3.7083 |
1.0931 |
1.0918 |
1.0918 |
2.7722 |
2.7722 |
2.7543 |
3.4750 |
2.7543 |
3.4750 |
| C4 |
1.5304 |
2.7790 |
2.5139 |
| 2.5179 |
2.8984 |
2.7598 |
3.4742 |
2.7593 |
1.0946 |
2.7650 |
1.0906 |
1.0924 |
3.4740 |
2.7710 |
| C5 |
1.5304 |
2.7790 |
2.5139 |
2.5179 |
| 2.8984 |
2.7598 |
2.7593 |
3.4742 |
2.7650 |
1.0946 |
3.4740 |
2.7710 |
1.0906 |
1.0924 |
| H6 |
2.4128 |
1.3485 |
3.7083 |
2.8984 |
2.8984 |
| 4.5464 |
4.0032 |
4.0032 |
3.9026 |
3.9026 |
3.2516 |
2.6054 |
3.2516 |
2.6054 |
| H7 |
2.1607 |
3.6949 |
1.0931 |
2.7598 |
2.7598 |
4.5464 |
| 1.7679 |
1.7679 |
2.5675 |
2.5675 |
3.1025 |
3.7687 |
3.1025 |
3.7687 |
| H8 |
2.1809 |
2.8800 |
1.0918 |
3.4742 |
2.7593 |
4.0032 |
1.7679 |
| 1.7699 |
3.7771 |
3.1200 |
3.7613 |
4.3280 |
2.5495 |
3.7647 |
| H9 |
2.1809 |
2.8800 |
1.0918 |
2.7593 |
3.4742 |
4.0032 |
1.7679 |
1.7699 |
| 3.1200 |
3.7771 |
2.5495 |
3.7647 |
3.7613 |
4.3280 |
| H10 |
2.1662 |
3.7590 |
2.7722 |
1.0946 |
2.7650 |
3.9026 |
2.5675 |
3.7771 |
3.1200 |
| 2.5606 |
1.7728 |
1.7665 |
3.7691 |
3.1170 |
| H11 |
2.1662 |
3.7590 |
2.7722 |
2.7650 |
1.0946 |
3.9026 |
2.5675 |
3.1200 |
3.7771 |
2.5606 |
| 3.7691 |
3.1170 |
1.7728 |
1.7665 |
| H12 |
2.1755 |
2.9518 |
2.7543 |
1.0906 |
3.4740 |
3.2516 |
3.1025 |
3.7613 |
2.5495 |
1.7728 |
3.7691 |
| 1.7661 |
4.3207 |
3.7746 |
| H13 |
2.1799 |
3.0024 |
3.4750 |
1.0924 |
2.7710 |
2.6054 |
3.7687 |
4.3280 |
3.7647 |
1.7665 |
3.1170 |
1.7661 |
| 3.7746 |
2.5756 |
| H14 |
2.1755 |
2.9518 |
2.7543 |
3.4740 |
1.0906 |
3.2516 |
3.1025 |
2.5495 |
3.7613 |
3.7691 |
1.7728 |
4.3207 |
3.7746 |
| 1.7661 |
| H15 |
2.1799 |
3.0024 |
3.4750 |
2.7710 |
1.0924 |
2.6054 |
3.7687 |
3.7647 |
4.3280 |
3.1170 |
1.7665 |
3.7746 |
2.5756 |
1.7661 |
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Maximum atom distance is 4.5464Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.318 |
|
S2 |
C1 |
C4 |
109.995 |
|
S2 |
C1 |
C5 |
109.995 |
|
C3 |
C1 |
C4 |
110.354 |
|
C3 |
C1 |
C5 |
110.354 |
|
C4 |
C1 |
C5 |
110.696 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.470 |
|
C1 |
C3 |
H7 |
109.668 |
|
C1 |
C3 |
H8 |
111.345 |
|
C1 |
C3 |
H9 |
111.345 |
|
C1 |
C4 |
H10 |
110.109 |
|
C1 |
C4 |
H12 |
111.094 |
|
C1 |
C4 |
H13 |
111.335 |
|
C1 |
C5 |
H11 |
110.109 |
|
C1 |
C5 |
H14 |
111.094 |
|
C1 |
C5 |
H15 |
111.335 |
|
H7 |
C3 |
H8 |
108.030 |
|
H7 |
C3 |
H9 |
108.030 |
|
H8 |
C3 |
H9 |
108.303 |
|
H10 |
C4 |
H12 |
108.441 |
|
H10 |
C4 |
H13 |
107.744 |
|
H11 |
C5 |
H14 |
108.441 |
|
H11 |
C5 |
H15 |
107.744 |
|
H12 |
C4 |
H13 |
107.999 |
|
H14 |
C5 |
H15 |
107.999 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.