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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
wB97X-D/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3449 |
-0.0085 |
0.0000 |
|
0.3450 |
0.0065 |
0.0000 |
| S2 |
-1.4979 |
0.0917 |
0.0000 |
|
-1.5005 |
0.0263 |
0.0000 |
| C3 |
0.8317 |
1.4446 |
0.0000 |
|
0.7679 |
1.4795 |
0.0000 |
| C4 |
0.8317 |
-0.7316 |
1.2579 |
|
0.8628 |
-0.6947 |
1.2579 |
| C5 |
0.8317 |
-0.7316 |
-1.2579 |
|
0.8628 |
-0.6947 |
-1.2579 |
| H6 |
-1.7302 |
-1.2303 |
0.0000 |
|
-1.6748 |
-1.3047 |
0.0000 |
| H7 |
1.9266 |
1.4628 |
0.0000 |
|
1.8609 |
1.5454 |
0.0000 |
| H8 |
0.4824 |
1.9797 |
-0.8878 |
|
0.3955 |
1.9988 |
-0.8878 |
| H9 |
0.4824 |
1.9797 |
0.8878 |
|
0.3955 |
1.9988 |
0.8878 |
| H10 |
1.9278 |
-0.7564 |
1.2740 |
|
1.9590 |
-0.6716 |
1.2740 |
| H11 |
1.9278 |
-0.7564 |
-1.2740 |
|
1.9590 |
-0.6716 |
-1.2740 |
| H12 |
0.4823 |
-0.2265 |
2.1617 |
|
0.4918 |
-0.2053 |
2.1617 |
| H13 |
0.4724 |
-1.7651 |
1.2836 |
|
0.5489 |
-1.7428 |
1.2836 |
| H14 |
0.4823 |
-0.2265 |
-2.1617 |
|
0.4918 |
-0.2053 |
-2.1617 |
| H15 |
0.4724 |
-1.7651 |
-1.2836 |
|
0.5489 |
-1.7428 |
-1.2836 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8455 |
1.5324 |
1.5304 |
1.5304 |
2.4081 |
2.1602 |
2.1817 |
2.1817 |
2.1652 |
2.1652 |
2.1770 |
2.1793 |
2.1770 |
2.1793 |
| S2 |
1.8455 |
| 2.6939 |
2.7726 |
2.7726 |
1.3423 |
3.6887 |
2.8764 |
2.8764 |
3.7520 |
3.7520 |
2.9488 |
2.9962 |
2.9488 |
2.9962 |
| C3 |
1.5324 |
2.6939 |
| 2.5136 |
2.5136 |
3.7038 |
1.0951 |
1.0939 |
1.0939 |
2.7693 |
2.7693 |
2.7546 |
3.4754 |
2.7546 |
3.4754 |
| C4 |
1.5304 |
2.7726 |
2.5136 |
| 2.5158 |
2.8972 |
2.7562 |
3.4752 |
2.7587 |
1.0965 |
2.7591 |
1.0927 |
1.0944 |
3.4743 |
2.7670 |
| C5 |
1.5304 |
2.7726 |
2.5136 |
2.5158 |
| 2.8972 |
2.7562 |
2.7587 |
3.4752 |
2.7591 |
1.0965 |
3.4743 |
2.7670 |
1.0927 |
1.0944 |
| H6 |
2.4081 |
1.3423 |
3.7038 |
2.8972 |
2.8972 |
| 4.5414 |
3.9985 |
3.9985 |
3.9024 |
3.9024 |
3.2521 |
2.6047 |
3.2521 |
2.6047 |
| H7 |
2.1602 |
3.6887 |
1.0951 |
2.7562 |
2.7562 |
4.5414 |
| 1.7723 |
1.7723 |
2.5589 |
2.5589 |
3.1004 |
3.7658 |
3.1004 |
3.7658 |
| H8 |
2.1817 |
2.8764 |
1.0939 |
3.4752 |
2.7587 |
3.9985 |
1.7723 |
| 1.7756 |
3.7748 |
3.1184 |
3.7639 |
4.3287 |
2.5476 |
3.7656 |
| H9 |
2.1817 |
2.8764 |
1.0939 |
2.7587 |
3.4752 |
3.9985 |
1.7723 |
1.7756 |
| 3.1184 |
3.7748 |
2.5476 |
3.7656 |
3.7639 |
4.3287 |
| H10 |
2.1652 |
3.7520 |
2.7693 |
1.0965 |
2.7591 |
3.9024 |
2.5589 |
3.7748 |
3.1184 |
| 2.5481 |
1.7771 |
1.7708 |
3.7649 |
3.1108 |
| H11 |
2.1652 |
3.7520 |
2.7693 |
2.7591 |
1.0965 |
3.9024 |
2.5589 |
3.1184 |
3.7748 |
2.5481 |
| 3.7649 |
3.1108 |
1.7771 |
1.7708 |
| H12 |
2.1770 |
2.9488 |
2.7546 |
1.0927 |
3.4743 |
3.2521 |
3.1004 |
3.7639 |
2.5476 |
1.7771 |
3.7649 |
| 1.7715 |
4.3235 |
3.7732 |
| H13 |
2.1793 |
2.9962 |
3.4754 |
1.0944 |
2.7670 |
2.6047 |
3.7658 |
4.3287 |
3.7656 |
1.7708 |
3.1108 |
1.7715 |
| 3.7732 |
2.5671 |
| H14 |
2.1770 |
2.9488 |
2.7546 |
3.4743 |
1.0927 |
3.2521 |
3.1004 |
2.5476 |
3.7639 |
3.7649 |
1.7771 |
4.3235 |
3.7732 |
| 1.7715 |
| H15 |
2.1793 |
2.9962 |
3.4754 |
2.7670 |
1.0944 |
2.6047 |
3.7658 |
3.7656 |
4.3287 |
3.1108 |
1.7708 |
3.7732 |
2.5671 |
1.7715 |
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Maximum atom distance is 4.5414Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
105.406 |
|
S2 |
C1 |
C4 |
110.075 |
|
S2 |
C1 |
C5 |
110.075 |
|
C3 |
C1 |
C4 |
110.306 |
|
C3 |
C1 |
C5 |
110.306 |
|
C4 |
C1 |
C5 |
110.558 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H6 |
96.852 |
|
C1 |
C3 |
H7 |
109.471 |
|
C1 |
C3 |
H8 |
111.249 |
|
C1 |
C3 |
H9 |
111.249 |
|
C1 |
C4 |
H10 |
109.920 |
|
C1 |
C4 |
H12 |
111.085 |
|
C1 |
C4 |
H13 |
111.164 |
|
C1 |
C5 |
H11 |
109.920 |
|
C1 |
C5 |
H14 |
111.085 |
|
C1 |
C5 |
H15 |
111.164 |
|
H7 |
C3 |
H8 |
108.129 |
|
H7 |
C3 |
H9 |
108.129 |
|
H8 |
C3 |
H9 |
108.509 |
|
H10 |
C4 |
H12 |
108.532 |
|
H10 |
C4 |
H13 |
107.849 |
|
H11 |
C5 |
H14 |
108.532 |
|
H11 |
C5 |
H15 |
107.849 |
|
H12 |
C4 |
H13 |
108.187 |
|
H14 |
C5 |
H15 |
108.187 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.