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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 C5H12S (Propane, 2-(ethylthio)-)
1A' C1
1910171554
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 INChIKey=NZUQQADVSXWVNW-UHFFFAOYSA-N
B3LYP/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.6585 |
0.9942 |
0.0000 |
|
-2.4688 |
0.9862 |
0.9942 |
| C2 |
1.4824 |
0.0220 |
0.0000 |
|
-1.3766 |
0.5499 |
0.0220 |
| C3 |
-1.3838 |
-1.1755 |
1.2692 |
|
0.8142 |
-1.6920 |
-1.1755 |
| C4 |
-1.3838 |
-1.1755 |
-1.2692 |
|
1.7559 |
0.6653 |
-1.1755 |
| S5 |
-0.0778 |
0.9728 |
0.0000 |
|
0.0722 |
-0.0288 |
0.9728 |
| C6 |
-1.3838 |
-0.3236 |
0.0000 |
|
1.2850 |
-0.5133 |
-0.3236 |
| H7 |
3.6009 |
0.4445 |
0.0000 |
|
-3.3439 |
1.3358 |
0.4445 |
| H8 |
-2.2841 |
0.2961 |
0.0000 |
|
2.1211 |
-0.8473 |
0.2961 |
| H9 |
-1.4233 |
-0.5541 |
2.1626 |
|
0.5195 |
-2.5363 |
-0.5541 |
| H10 |
-1.4233 |
-0.5541 |
-2.1626 |
|
2.1240 |
1.4803 |
-0.5541 |
| H11 |
2.6411 |
1.6349 |
0.8820 |
|
-2.7798 |
0.1607 |
1.6349 |
| H12 |
2.6411 |
1.6349 |
-0.8820 |
|
-2.1254 |
1.7988 |
1.6349 |
| H13 |
1.5200 |
-0.6147 |
-0.8835 |
|
-1.0838 |
1.3843 |
-0.6147 |
| H14 |
1.5200 |
-0.6147 |
0.8835 |
|
-1.7393 |
-0.2566 |
-0.6147 |
| H15 |
-2.2499 |
-1.8417 |
1.2748 |
|
1.6165 |
-2.0184 |
-1.8417 |
| H16 |
-2.2499 |
-1.8417 |
-1.2748 |
|
2.5622 |
0.3492 |
-1.8417 |
| H17 |
-0.4927 |
-1.8020 |
1.3291 |
|
-0.0355 |
-1.4171 |
-1.8020 |
| H18 |
-0.4927 |
-1.8020 |
-1.3291 |
|
0.9506 |
1.0515 |
-1.8020 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5259 |
4.7601 |
4.7601 |
2.7363 |
4.2516 |
1.0910 |
4.9916 |
4.8719 |
4.8719 |
1.0903 |
1.0903 |
2.1600 |
2.1600 |
5.8103 |
5.8103 |
4.4176 |
4.4176 |
| C2 |
1.5259 |
| 3.3556 |
3.3556 |
1.8270 |
2.8869 |
2.1602 |
3.7765 |
3.6677 |
3.6677 |
2.1729 |
2.1729 |
1.0897 |
1.0897 |
4.3622 |
4.3622 |
2.9991 |
2.9991 |
| C3 |
4.7601 |
3.3556 |
| 2.5384 |
2.8163 |
1.5286 |
5.3928 |
2.1417 |
1.0890 |
3.4879 |
4.9241 |
5.3596 |
3.6579 |
2.9825 |
1.0927 |
2.7687 |
1.0910 |
2.8175 |
| C4 |
4.7601 |
3.3556 |
2.5384 |
| 2.8163 |
1.5286 |
5.3928 |
2.1417 |
3.4879 |
1.0890 |
5.3596 |
4.9241 |
2.9825 |
3.6579 |
2.7687 |
1.0927 |
2.8175 |
1.0910 |
| S5 |
2.7363 |
1.8270 |
2.8163 |
2.8163 |
| 1.8401 |
3.7164 |
2.3078 |
2.9696 |
2.9696 |
2.9340 |
2.9340 |
2.4194 |
2.4194 |
3.7768 |
3.7768 |
3.1045 |
3.1045 |
| C6 |
4.2516 |
2.8869 |
1.5286 |
1.5286 |
1.8401 |
| 5.0435 |
1.0930 |
2.1752 |
2.1752 |
4.5621 |
4.5621 |
3.0491 |
3.0491 |
2.1633 |
2.1633 |
2.1786 |
2.1786 |
| H7 |
1.0910 |
2.1602 |
5.3928 |
5.3928 |
3.7164 |
5.0435 |
| 5.8869 |
5.5603 |
5.5603 |
1.7652 |
1.7652 |
2.4965 |
2.4965 |
6.4096 |
6.4096 |
4.8550 |
4.8550 |
| H8 |
4.9916 |
3.7765 |
2.1417 |
2.1417 |
2.3078 |
1.0930 |
5.8869 |
| 2.4780 |
2.4780 |
5.1796 |
5.1796 |
4.0102 |
4.0102 |
2.4893 |
2.4893 |
3.0623 |
3.0623 |
| H9 |
4.8719 |
3.6677 |
1.0890 |
3.4879 |
2.9696 |
2.1752 |
5.5603 |
2.4780 |
| 4.3252 |
4.7907 |
5.5300 |
4.2362 |
3.2098 |
1.7691 |
3.7626 |
1.7658 |
3.8231 |
| H10 |
4.8719 |
3.6677 |
3.4879 |
1.0890 |
2.9696 |
2.1752 |
5.5603 |
2.4780 |
4.3252 |
| 5.5300 |
4.7907 |
3.2098 |
4.2362 |
3.7626 |
1.7691 |
3.8231 |
1.7658 |
| H11 |
1.0903 |
2.1729 |
4.9241 |
5.3596 |
2.9340 |
4.5621 |
1.7652 |
5.1796 |
4.7907 |
5.5300 |
| 1.7640 |
3.0716 |
2.5135 |
6.0135 |
6.3765 |
4.6725 |
5.1499 |
| H12 |
1.0903 |
2.1729 |
5.3596 |
4.9241 |
2.9340 |
4.5621 |
1.7652 |
5.1796 |
5.5300 |
4.7907 |
1.7640 |
| 2.5135 |
3.0716 |
6.3765 |
6.0135 |
5.1499 |
4.6725 |
| H13 |
2.1600 |
1.0897 |
3.6579 |
2.9825 |
2.4194 |
3.0491 |
2.4965 |
4.0102 |
4.2362 |
3.2098 |
3.0716 |
2.5135 |
| 1.7670 |
4.5139 |
3.9838 |
3.2181 |
2.3789 |
| H14 |
2.1600 |
1.0897 |
2.9825 |
3.6579 |
2.4194 |
3.0491 |
2.4965 |
4.0102 |
3.2098 |
4.2362 |
2.5135 |
3.0716 |
1.7670 |
| 3.9838 |
4.5139 |
2.3789 |
3.2181 |
| H15 |
5.8103 |
4.3622 |
1.0927 |
2.7687 |
3.7768 |
2.1633 |
6.4096 |
2.4893 |
1.7691 |
3.7626 |
6.0135 |
6.3765 |
4.5139 |
3.9838 |
| 2.5495 |
1.7585 |
3.1416 |
| H16 |
5.8103 |
4.3622 |
2.7687 |
1.0927 |
3.7768 |
2.1633 |
6.4096 |
2.4893 |
3.7626 |
1.7691 |
6.3765 |
6.0135 |
3.9838 |
4.5139 |
2.5495 |
| 3.1416 |
1.7585 |
| H17 |
4.4176 |
2.9991 |
1.0910 |
2.8175 |
3.1045 |
2.1786 |
4.8550 |
3.0623 |
1.7658 |
3.8231 |
4.6725 |
5.1499 |
3.2181 |
2.3789 |
1.7585 |
3.1416 |
| 2.6583 |
| H18 |
4.4176 |
2.9991 |
2.8175 |
1.0910 |
3.1045 |
2.1786 |
4.8550 |
3.0623 |
3.8231 |
1.7658 |
5.1499 |
4.6725 |
2.3789 |
3.2181 |
3.1416 |
1.7585 |
2.6583 |
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Maximum atom distance is 6.4096Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
109.064 |
|
C2 |
S5 |
C6 |
103.856 |
|
C3 |
C6 |
C4 |
112.262 |
|
C3 |
C6 |
S5 |
113.116 |
|
C4 |
C6 |
S5 |
113.116 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
110.227 |
|
C1 |
C2 |
H14 |
110.227 |
|
C2 |
C1 |
H7 |
110.165 |
|
C2 |
C1 |
H11 |
111.229 |
|
C2 |
C1 |
H12 |
111.229 |
|
C3 |
C6 |
H8 |
108.418 |
|
C4 |
C6 |
H8 |
108.418 |
|
S5 |
C2 |
H13 |
109.484 |
|
S5 |
C2 |
H14 |
109.484 |
|
S5 |
C6 |
H8 |
100.676 |
|
C6 |
C3 |
H9 |
111.295 |
|
C6 |
C3 |
H15 |
110.121 |
|
C6 |
C3 |
H17 |
111.449 |
|
C6 |
C4 |
H10 |
111.295 |
|
C6 |
C4 |
H16 |
110.121 |
|
C6 |
C4 |
H18 |
111.449 |
|
H7 |
C1 |
H11 |
108.049 |
|
H7 |
C1 |
H12 |
108.049 |
|
H9 |
C3 |
H15 |
108.359 |
|
H9 |
C3 |
H17 |
108.200 |
|
H10 |
C4 |
H16 |
108.359 |
|
H10 |
C4 |
H18 |
108.200 |
|
H11 |
C1 |
H12 |
107.998 |
|
H13 |
C2 |
H14 |
108.341 |
|
H15 |
C3 |
H17 |
107.273 |
|
H16 |
C4 |
H18 |
107.273 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.