return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 5.5022Å between atoms H6 and H9.
picture of 1-Propanethiol, 2-methyl-
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.