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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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9056 |
1.4368 |
0.1488 |
|
-0.9214 |
1.4264 |
0.1518 |
| H2 |
0.0111 |
1.9993 |
-0.1129 |
|
-0.0355 |
1.9987 |
-0.1180 |
| H3 |
1.0194 |
1.4274 |
1.2359 |
|
-1.0269 |
1.4187 |
1.2397 |
| H4 |
1.7758 |
1.9197 |
-0.2965 |
|
-1.8004 |
1.8978 |
-0.2883 |
| S5 |
-1.7062 |
0.0418 |
-0.0989 |
|
1.7048 |
0.0616 |
-0.1118 |
| H6 |
-2.5018 |
-0.5372 |
0.3927 |
|
2.5108 |
-0.5067 |
0.3754 |
| C7 |
2.0599 |
-0.7737 |
0.0082 |
|
-2.0505 |
-0.7978 |
0.0256 |
| H8 |
1.9941 |
-1.7967 |
-0.3586 |
|
-1.9754 |
-1.8210 |
-0.3390 |
| H9 |
2.9321 |
-0.2928 |
-0.4364 |
|
-2.9316 |
-0.3285 |
-0.4138 |
| H10 |
2.1730 |
-0.7885 |
1.0918 |
|
-2.1554 |
-0.8111 |
1.1101 |
| C11 |
-0.4295 |
-0.6934 |
0.2571 |
|
0.4395 |
-0.6876 |
0.2557 |
| H12 |
-0.4728 |
-1.7203 |
-0.1164 |
|
0.4921 |
-1.7149 |
-0.1154 |
| H13 |
-0.2951 |
-0.7130 |
1.3449 |
|
0.3135 |
-0.7058 |
1.3445 |
| C14 |
0.7941 |
0.0003 |
-0.3660 |
|
-0.7968 |
-0.0100 |
-0.3601 |
| H15 |
0.6825 |
0.0132 |
-1.4504 |
|
-0.6934 |
0.0012 |
-1.4453 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
S5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.0886 |
1.0930 |
1.0902 |
2.9714 |
3.9455 |
2.4977 |
3.4493 |
2.7277 |
2.7290 |
2.5163 |
3.4550 |
2.7375 |
1.5300 |
2.1527 |
| H2 |
1.0886 |
| 1.7784 |
1.7760 |
2.6041 |
3.6061 |
3.4499 |
4.2898 |
3.7270 |
3.7279 |
2.7535 |
3.7509 |
3.0944 |
2.1618 |
2.4869 |
| H3 |
1.0930 |
1.7784 |
| 1.7784 |
3.3362 |
4.1194 |
2.7266 |
3.7266 |
3.0683 |
2.5024 |
2.7486 |
3.7367 |
2.5142 |
2.1571 |
3.0545 |
| H4 |
1.0902 |
1.7760 |
1.7784 |
| 3.9610 |
4.9809 |
2.7254 |
3.7233 |
2.5003 |
3.0691 |
3.4638 |
4.2822 |
3.7301 |
2.1569 |
2.4822 |
| S5 |
2.9714 |
2.6041 |
3.3362 |
3.9610 |
| 1.1000 |
3.8548 |
4.1400 |
4.6625 |
4.1419 |
1.5156 |
2.1509 |
2.1553 |
2.5149 |
2.7447 |
| H6 |
3.9455 |
3.6061 |
4.1194 |
4.9809 |
1.1000 |
| 4.5840 |
4.7291 |
5.5022 |
4.7335 |
2.0826 |
2.4033 |
2.4098 |
3.4246 |
3.7203 |
| C7 |
2.4977 |
3.4499 |
2.7266 |
2.7254 |
3.8548 |
4.5840 |
|
1.0888 |
1.0907 |
1.0896 |
2.5031 |
2.7066 |
2.7086 |
1.5301 |
2.1550 |
| H8 |
3.4493 |
4.2898 |
3.7266 |
3.7233 |
4.1400 |
4.7291 |
1.0888 |
| 1.7741 |
1.7754 |
2.7332 |
2.4799 |
3.0524 |
2.1609 |
2.4876 |
| H9 |
2.7277 |
3.7270 |
3.0683 |
2.5003 |
4.6625 |
5.5022 |
1.0907 |
1.7741 |
| 1.7769 |
3.4557 |
3.7058 |
3.7100 |
2.1591 |
2.4864 |
| H10 |
2.7290 |
3.7279 |
2.5024 |
3.0691 |
4.1419 |
4.7335 |
1.0896 |
1.7754 |
1.7769 |
| 2.7348 |
3.0542 |
2.4822 |
2.1561 |
3.0540 |
| C11 |
2.5163 |
2.7535 |
2.7486 |
3.4638 |
1.5156 |
2.0826 |
2.5031 |
2.7332 |
3.4557 |
2.7348 |
|
1.0935 |
1.0963 |
1.5384 |
2.1567 |
| H12 |
3.4550 |
3.7509 |
3.7367 |
4.2822 |
2.1509 |
2.4033 |
2.7066 |
2.4799 |
3.7058 |
3.0542 |
1.0935 |
| 1.7837 |
2.1512 |
2.4737 |
| H13 |
2.7375 |
3.0944 |
2.5142 |
3.7301 |
2.1553 |
2.4098 |
2.7086 |
3.0524 |
3.7100 |
2.4822 |
1.0963 |
1.7837 |
| 2.1500 |
3.0491 |
| C14 |
1.5300 |
2.1618 |
2.1571 |
2.1569 |
2.5149 |
3.4246 |
1.5301 |
2.1609 |
2.1591 |
2.1561 |
1.5384 |
2.1512 |
2.1500 |
|
1.0902 |
| H15 |
2.1527 |
2.4869 |
3.0545 |
2.4822 |
2.7447 |
3.7203 |
2.1550 |
2.4876 |
2.4864 |
3.0540 |
2.1567 |
2.4737 |
3.0491 |
1.0902 |
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Maximum atom distance is 5.5022Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
C7 |
109.412 |
|
C1 |
C14 |
C11 |
110.184 |
|
S5 |
C11 |
C14 |
110.862 |
|
C7 |
C14 |
C11 |
109.318 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C14 |
H15 |
109.334 |
|
H2 |
C1 |
H3 |
109.208 |
|
H2 |
C1 |
H4 |
109.195 |
|
H2 |
C1 |
C14 |
110.144 |
|
H3 |
C1 |
H4 |
109.086 |
|
H3 |
C1 |
C14 |
109.522 |
|
H4 |
C1 |
C14 |
109.667 |
|
S5 |
C11 |
H12 |
109.995 |
|
S5 |
C11 |
H13 |
110.183 |
|
H6 |
S5 |
C11 |
104.417 |
|
C7 |
C14 |
H15 |
109.506 |
|
H8 |
C7 |
H9 |
108.977 |
|
H8 |
C7 |
H10 |
109.180 |
|
H8 |
C7 |
C14 |
110.055 |
|
H9 |
C7 |
H10 |
109.173 |
|
H9 |
C7 |
C14 |
109.801 |
|
H10 |
C7 |
C14 |
109.634 |
|
C11 |
C14 |
H15 |
109.072 |
|
H12 |
C11 |
H13 |
109.088 |
|
H12 |
C11 |
C14 |
108.453 |
|
H13 |
C11 |
C14 |
108.207 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.