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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 CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=BDFAOUQQXJIZDG-UHFFFAOYSA-N
CISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0140 |
1.4451 |
0.1646 |
|
-1.0292 |
1.4338 |
0.1683 |
| H2 |
0.1322 |
2.0435 |
-0.0558 |
|
-0.1562 |
2.0416 |
-0.0610 |
| H3 |
1.1725 |
1.4681 |
1.2440 |
|
-1.1793 |
1.4585 |
1.2489 |
| H4 |
1.8705 |
1.9238 |
-0.3095 |
|
-1.8949 |
1.9012 |
-0.3003 |
| S5 |
-1.8994 |
0.0659 |
-0.1258 |
|
1.8975 |
0.0874 |
-0.1414 |
| H6 |
-2.6909 |
-0.8449 |
0.4455 |
|
2.7040 |
-0.8125 |
0.4264 |
| C7 |
2.1482 |
-0.7843 |
-0.0605 |
|
-2.1395 |
-0.8091 |
-0.0407 |
| H8 |
2.0740 |
-1.8028 |
-0.4414 |
|
-2.0566 |
-1.8279 |
-0.4191 |
| H9 |
3.0021 |
-0.3082 |
-0.5416 |
|
-3.0026 |
-0.3444 |
-0.5164 |
| H10 |
2.3568 |
-0.8386 |
1.0092 |
|
-2.3388 |
-0.8624 |
1.0307 |
| C11 |
-0.3125 |
-0.7122 |
0.3286 |
|
0.3233 |
-0.7075 |
0.3283 |
| H12 |
-0.3301 |
-1.7499 |
0.0028 |
|
0.3503 |
-1.7460 |
0.0056 |
| H13 |
-0.1971 |
-0.6964 |
1.4116 |
|
0.2164 |
-0.6896 |
1.4121 |
| C14 |
0.8682 |
0.0061 |
-0.3241 |
|
-0.8708 |
-0.0049 |
-0.3171 |
| H15 |
0.6936 |
0.0223 |
-1.4027 |
|
-0.7051 |
0.0098 |
-1.3971 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
S5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0882 |
1.0913 |
1.0897 |
3.2364 |
4.3646 |
2.5114 |
3.4698 |
2.7432 |
2.7806 |
2.5378 |
3.4700 |
2.7582 |
1.5266 |
2.1408 |
| H2 |
1.0882 |
| 1.7615 |
1.7608 |
2.8360 |
4.0699 |
3.4728 |
4.3259 |
3.7420 |
3.7933 |
2.8177 |
3.8219 |
3.1255 |
2.1828 |
2.4929 |
| H3 |
1.0913 |
1.7615 |
| 1.7630 |
3.6441 |
4.5732 |
2.7798 |
3.7884 |
3.1131 |
2.6036 |
2.7924 |
3.7622 |
2.5669 |
2.1654 |
3.0537 |
| H4 |
1.0897 |
1.7608 |
1.7630 |
| 4.2068 |
5.3891 |
2.7337 |
3.7345 |
2.5132 |
3.0994 |
3.4815 |
4.2938 |
3.7553 |
2.1638 |
2.4891 |
| S5 |
3.2364 |
2.8360 |
3.6441 |
4.2068 |
| 1.3351 |
4.1365 |
4.4023 |
4.9334 |
4.4969 |
1.8250 |
2.4035 |
2.4173 |
2.7754 |
2.8907 |
| H6 |
4.3646 |
4.0699 |
4.5732 |
5.3891 |
1.3351 |
| 4.8659 |
4.9405 |
5.8029 |
5.0791 |
2.3850 |
2.5668 |
2.6786 |
3.7396 |
3.9526 |
| C7 |
2.5114 |
3.4728 |
2.7798 |
2.7337 |
4.1365 |
4.8659 |
|
1.0900 |
1.0896 |
1.0912 |
2.4923 |
2.6606 |
2.7704 |
1.5273 |
2.1372 |
| H8 |
3.4698 |
4.3259 |
3.7884 |
3.7345 |
4.4023 |
4.9405 |
1.0900 |
| 1.7622 |
1.7646 |
2.7345 |
2.4454 |
3.1329 |
2.1772 |
2.4820 |
| H9 |
2.7432 |
3.7420 |
3.1131 |
2.5132 |
4.9334 |
5.8029 |
1.0896 |
1.7622 |
| 1.7615 |
3.4507 |
3.6714 |
3.7684 |
2.1678 |
2.4859 |
| H10 |
2.7806 |
3.7933 |
2.6036 |
3.0994 |
4.4969 |
5.0791 |
1.0912 |
1.7646 |
1.7615 |
| 2.7576 |
3.0105 |
2.5893 |
2.1696 |
3.0535 |
| C11 |
2.5378 |
2.8177 |
2.7924 |
3.4815 |
1.8250 |
2.3850 |
2.4923 |
2.7345 |
3.4507 |
2.7576 |
|
1.0878 |
1.0893 |
1.5285 |
2.1329 |
| H12 |
3.4700 |
3.8219 |
3.7622 |
4.2938 |
2.4035 |
2.5668 |
2.6606 |
2.4454 |
3.6714 |
3.0105 |
1.0878 |
| 1.7641 |
2.1510 |
2.4828 |
| H13 |
2.7582 |
3.1255 |
2.5669 |
3.7553 |
2.4173 |
2.6786 |
2.7704 |
3.1329 |
3.7684 |
2.5893 |
1.0893 |
1.7641 |
| 2.1543 |
3.0381 |
| C14 |
1.5266 |
2.1828 |
2.1654 |
2.1638 |
2.7754 |
3.7396 |
1.5273 |
2.1772 |
2.1678 |
2.1696 |
1.5285 |
2.1510 |
2.1543 |
|
1.0927 |
| H15 |
2.1408 |
2.4929 |
3.0537 |
2.4891 |
2.8907 |
3.9526 |
2.1372 |
2.4820 |
2.4859 |
3.0535 |
2.1329 |
2.4828 |
3.0381 |
1.0927 |
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Maximum atom distance is 5.8029Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
C7 |
110.641 |
|
C1 |
C14 |
C11 |
112.337 |
|
S5 |
C11 |
C14 |
111.407 |
|
C7 |
C14 |
C11 |
109.296 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
H15 |
108.501 |
|
H2 |
C1 |
H3 |
107.842 |
|
H2 |
C1 |
H4 |
107.889 |
|
H2 |
C1 |
C14 |
112.094 |
|
H3 |
C1 |
H4 |
107.870 |
|
H3 |
C1 |
C14 |
110.515 |
|
H4 |
C1 |
C14 |
110.480 |
|
S5 |
C11 |
H12 |
108.548 |
|
S5 |
C11 |
H13 |
109.486 |
|
H6 |
S5 |
C11 |
96.779 |
|
C7 |
C14 |
H15 |
108.175 |
|
H8 |
C7 |
H9 |
107.900 |
|
H8 |
C7 |
H10 |
108.004 |
|
H8 |
C7 |
C14 |
111.483 |
|
H9 |
C7 |
H10 |
107.748 |
|
H9 |
C7 |
C14 |
110.756 |
|
H10 |
C7 |
C14 |
110.804 |
|
C11 |
C14 |
H15 |
107.760 |
|
H12 |
C11 |
H13 |
108.259 |
|
H12 |
C11 |
C14 |
109.450 |
|
H13 |
C11 |
C14 |
109.628 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.