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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
HSEh1PBE/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8989 |
1.4366 |
0.1487 |
|
-0.9113 |
1.4291 |
-0.1459 |
| H2 |
-0.0010 |
1.9918 |
-0.1145 |
|
-0.0141 |
1.9920 |
0.1102 |
| H3 |
1.0120 |
1.4256 |
1.2364 |
|
-1.0314 |
1.4147 |
-1.2328 |
| H4 |
1.7669 |
1.9246 |
-0.2967 |
|
-1.7801 |
1.9111 |
0.3040 |
| S5 |
-1.7086 |
0.0388 |
-0.0986 |
|
1.7088 |
0.0526 |
0.0872 |
| H6 |
-2.5093 |
-0.5299 |
0.3887 |
|
2.5109 |
-0.5108 |
-0.4040 |
| C7 |
2.0649 |
-0.7679 |
0.0084 |
|
-2.0587 |
-0.7843 |
0.0069 |
| H8 |
2.0023 |
-1.7918 |
-0.3582 |
|
-1.9856 |
-1.8068 |
0.3753 |
| H9 |
2.9348 |
-0.2825 |
-0.4372 |
|
-2.9295 |
-0.3048 |
0.4571 |
| H10 |
2.1761 |
-0.7802 |
1.0927 |
|
-2.1770 |
-0.7999 |
-1.0767 |
| C11 |
-0.4237 |
-0.6949 |
0.2577 |
|
0.4275 |
-0.6921 |
-0.2589 |
| H12 |
-0.4606 |
-1.7226 |
-0.1143 |
|
0.4751 |
-1.7186 |
0.1150 |
| H13 |
-0.2838 |
-0.7117 |
1.3449 |
|
0.2806 |
-0.7125 |
-1.3452 |
| C14 |
0.7958 |
0.0001 |
-0.3669 |
|
-0.7934 |
-0.0054 |
0.3722 |
| H15 |
0.6840 |
0.0118 |
-1.4518 |
|
-0.6745 |
0.0096 |
1.4563 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
S5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0897 |
1.0936 |
1.0908 |
2.9688 |
3.9422 |
2.4978 |
3.4492 |
2.7283 |
2.7271 |
2.5109 |
3.4494 |
2.7286 |
1.5297 |
2.1536 |
| H2 |
1.0897 |
| 1.7810 |
1.7785 |
2.5942 |
3.5922 |
3.4495 |
4.2882 |
3.7277 |
3.7258 |
2.7451 |
3.7427 |
3.0853 |
2.1600 |
2.4856 |
| H3 |
1.0936 |
1.7810 |
| 1.7802 |
3.3327 |
4.1161 |
2.7254 |
3.7249 |
3.0684 |
2.4982 |
2.7414 |
3.7288 |
2.5018 |
2.1562 |
3.0550 |
| H4 |
1.0908 |
1.7785 |
1.7802 |
| 3.9590 |
4.9779 |
2.7260 |
3.7243 |
2.5010 |
3.0682 |
3.4594 |
4.2775 |
3.7216 |
2.1567 |
2.4831 |
| S5 |
2.9688 |
2.5942 |
3.3327 |
3.9590 |
| 1.0964 |
3.8602 |
4.1460 |
4.6668 |
4.1450 |
1.5219 |
2.1587 |
2.1626 |
2.5190 |
2.7489 |
| H6 |
3.9422 |
3.5922 |
4.1161 |
4.9779 |
1.0964 |
| 4.5962 |
4.7440 |
5.5120 |
4.7447 |
2.0963 |
2.4234 |
2.4291 |
3.4316 |
3.7254 |
| C7 |
2.4978 |
3.4495 |
2.7254 |
2.7260 |
3.8602 |
4.5962 |
|
1.0893 |
1.0913 |
1.0901 |
2.5021 |
2.7027 |
2.7029 |
1.5301 |
2.1557 |
| H8 |
3.4492 |
4.2882 |
3.7249 |
3.7243 |
4.1460 |
4.7440 |
1.0893 |
| 1.7758 |
1.7773 |
2.7328 |
2.4760 |
3.0485 |
2.1603 |
2.4874 |
| H9 |
2.7283 |
3.7277 |
3.0684 |
2.5010 |
4.6668 |
5.5120 |
1.0913 |
1.7758 |
| 1.7787 |
3.4543 |
3.7023 |
3.7040 |
2.1587 |
2.4864 |
| H10 |
2.7271 |
3.7258 |
2.4982 |
3.0682 |
4.1450 |
4.7447 |
1.0901 |
1.7773 |
1.7787 |
| 2.7320 |
3.0492 |
2.4738 |
2.1552 |
3.0543 |
| C11 |
2.5109 |
2.7451 |
2.7414 |
3.4594 |
1.5219 |
2.0963 |
2.5021 |
2.7328 |
3.4543 |
2.7320 |
|
1.0936 |
1.0963 |
1.5363 |
2.1561 |
| H12 |
3.4494 |
3.7427 |
3.7288 |
4.2775 |
2.1587 |
2.4234 |
2.7027 |
2.4760 |
3.7023 |
3.0492 |
1.0936 |
| 1.7839 |
2.1472 |
2.4713 |
| H13 |
2.7286 |
3.0853 |
2.5018 |
3.7216 |
2.1626 |
2.4291 |
2.7029 |
3.0485 |
3.7040 |
2.4738 |
1.0963 |
1.7839 |
| 2.1454 |
3.0466 |
| C14 |
1.5297 |
2.1600 |
2.1562 |
2.1567 |
2.5190 |
3.4316 |
1.5301 |
2.1603 |
2.1587 |
2.1552 |
1.5363 |
2.1472 |
2.1454 |
|
1.0907 |
| H15 |
2.1536 |
2.4856 |
3.0550 |
2.4831 |
2.7489 |
3.7254 |
2.1557 |
2.4874 |
2.4864 |
3.0543 |
2.1561 |
2.4713 |
3.0466 |
1.0907 |
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Maximum atom distance is 5.5120Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
C7 |
109.438 |
|
C1 |
C14 |
C11 |
109.956 |
|
S5 |
C11 |
C14 |
110.908 |
|
C7 |
C14 |
C11 |
109.362 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
H15 |
109.400 |
|
H2 |
C1 |
H3 |
109.319 |
|
H2 |
C1 |
H4 |
109.308 |
|
H2 |
C1 |
C14 |
109.960 |
|
H3 |
C1 |
H4 |
109.164 |
|
H3 |
C1 |
C14 |
109.434 |
|
H4 |
C1 |
C14 |
109.638 |
|
S5 |
C11 |
H12 |
110.176 |
|
S5 |
C11 |
H13 |
110.319 |
|
H6 |
S5 |
C11 |
105.219 |
|
C7 |
C14 |
H15 |
109.534 |
|
H8 |
C7 |
H9 |
109.054 |
|
H8 |
C7 |
H10 |
109.269 |
|
H8 |
C7 |
C14 |
109.977 |
|
H9 |
C7 |
H10 |
109.256 |
|
H9 |
C7 |
C14 |
109.739 |
|
H10 |
C7 |
C14 |
109.528 |
|
C11 |
C14 |
H15 |
109.138 |
|
H12 |
C11 |
H13 |
109.099 |
|
H12 |
C11 |
C14 |
108.282 |
|
H13 |
C11 |
C14 |
107.991 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.