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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.6611 |
0.9971 |
0.0000 |
|
-2.3671 |
1.2158 |
0.9971 |
| C2 |
1.4799 |
0.0285 |
0.0000 |
|
-1.3164 |
0.6761 |
0.0285 |
| C3 |
-1.3824 |
-1.1795 |
1.2692 |
|
0.6498 |
-1.7606 |
-1.1795 |
| C4 |
-1.3824 |
-1.1795 |
-1.2692 |
|
1.8096 |
0.4973 |
-1.1795 |
| S5 |
-0.0803 |
0.9750 |
0.0000 |
|
0.0714 |
-0.0367 |
0.9750 |
| C6 |
-1.3824 |
-0.3253 |
0.0000 |
|
1.2297 |
-0.6316 |
-0.3253 |
| H7 |
3.6046 |
0.4425 |
0.0000 |
|
-3.2064 |
1.6469 |
0.4425 |
| H8 |
-2.2947 |
0.2824 |
0.0000 |
|
2.0412 |
-1.0484 |
0.2824 |
| H9 |
-1.4084 |
-0.5573 |
2.1674 |
|
0.2625 |
-2.5714 |
-0.5573 |
| H10 |
-1.4084 |
-0.5573 |
-2.1674 |
|
2.2430 |
1.2845 |
-0.5573 |
| H11 |
2.6444 |
1.6388 |
0.8858 |
|
-2.7569 |
0.4203 |
1.6388 |
| H12 |
2.6444 |
1.6388 |
-0.8858 |
|
-1.9475 |
1.9961 |
1.6388 |
| H13 |
1.5234 |
-0.6104 |
-0.8865 |
|
-0.9501 |
1.4846 |
-0.6104 |
| H14 |
1.5234 |
-0.6104 |
0.8865 |
|
-1.7601 |
-0.0925 |
-0.6104 |
| H15 |
-2.2579 |
-1.8386 |
1.2784 |
|
1.4244 |
-2.1688 |
-1.8386 |
| H16 |
-2.2579 |
-1.8386 |
-1.2784 |
|
2.5925 |
0.1056 |
-1.8386 |
| H17 |
-0.4953 |
-1.8188 |
1.3190 |
|
-0.1620 |
-1.3996 |
-1.8188 |
| H18 |
-0.4953 |
-1.8188 |
-1.3190 |
|
1.0432 |
0.9469 |
-1.8188 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5276 |
4.7642 |
4.7642 |
2.7414 |
4.2543 |
1.0944 |
5.0071 |
4.8656 |
4.8656 |
1.0939 |
1.0939 |
2.1597 |
2.1597 |
5.8199 |
5.8199 |
4.4308 |
4.4308 |
| C2 |
1.5276 |
| 3.3560 |
3.3560 |
1.8248 |
2.8841 |
2.1647 |
3.7831 |
3.6582 |
3.6582 |
2.1757 |
2.1757 |
1.0936 |
1.0936 |
4.3693 |
4.3693 |
3.0089 |
3.0089 |
| C3 |
4.7642 |
3.3560 |
| 2.5383 |
2.8192 |
1.5298 |
5.3955 |
2.1401 |
1.0929 |
3.4925 |
4.9300 |
5.3667 |
3.6626 |
2.9856 |
1.0959 |
2.7733 |
1.0946 |
2.8096 |
| C4 |
4.7642 |
3.3560 |
2.5383 |
| 2.8192 |
1.5298 |
5.3955 |
2.1401 |
3.4925 |
1.0929 |
5.3667 |
4.9300 |
2.9856 |
3.6626 |
2.7733 |
1.0959 |
2.8096 |
1.0946 |
| S5 |
2.7414 |
1.8248 |
2.8192 |
2.8192 |
| 1.8402 |
3.7231 |
2.3202 |
2.9681 |
2.9681 |
2.9409 |
2.9409 |
2.4230 |
2.4230 |
3.7806 |
3.7806 |
3.1173 |
3.1173 |
| C6 |
4.2543 |
2.8841 |
1.5298 |
1.5298 |
1.8402 |
| 5.0458 |
1.0962 |
2.1799 |
2.1799 |
4.5670 |
4.5670 |
3.0514 |
3.0514 |
2.1658 |
2.1658 |
2.1811 |
2.1811 |
| H7 |
1.0944 |
2.1647 |
5.3955 |
5.3955 |
3.7231 |
5.0458 |
| 5.9014 |
5.5522 |
5.5522 |
1.7713 |
1.7713 |
2.4952 |
2.4952 |
6.4192 |
6.4192 |
4.8644 |
4.8644 |
| H8 |
5.0071 |
3.7831 |
2.1401 |
2.1401 |
2.3202 |
1.0962 |
5.9014 |
| 2.4876 |
2.4876 |
5.1980 |
5.1980 |
4.0200 |
4.0200 |
2.4767 |
2.4767 |
3.0647 |
3.0647 |
| H9 |
4.8656 |
3.6582 |
1.0929 |
3.4925 |
2.9681 |
2.1799 |
5.5522 |
2.4876 |
| 4.3347 |
4.7844 |
5.5290 |
4.2337 |
3.1998 |
1.7758 |
3.7731 |
1.7733 |
3.8183 |
| H10 |
4.8656 |
3.6582 |
3.4925 |
1.0929 |
2.9681 |
2.1799 |
5.5522 |
2.4876 |
4.3347 |
| 5.5290 |
4.7844 |
3.1998 |
4.2337 |
3.7731 |
1.7758 |
3.8183 |
1.7733 |
| H11 |
1.0939 |
2.1757 |
4.9300 |
5.3667 |
2.9409 |
4.5670 |
1.7713 |
5.1980 |
4.7844 |
5.5290 |
| 1.7715 |
3.0751 |
2.5130 |
6.0232 |
6.3881 |
4.6905 |
5.1646 |
| H12 |
1.0939 |
2.1757 |
5.3667 |
4.9300 |
2.9409 |
4.5670 |
1.7713 |
5.1980 |
5.5290 |
4.7844 |
1.7715 |
| 2.5130 |
3.0751 |
6.3881 |
6.0232 |
5.1646 |
4.6905 |
| H13 |
2.1597 |
1.0936 |
3.6626 |
2.9856 |
2.4230 |
3.0514 |
2.4952 |
4.0200 |
4.2337 |
3.1998 |
3.0751 |
2.5130 |
| 1.7729 |
4.5270 |
3.9950 |
3.2248 |
2.3922 |
| H14 |
2.1597 |
1.0936 |
2.9856 |
3.6626 |
2.4230 |
3.0514 |
2.4952 |
4.0200 |
3.1998 |
4.2337 |
2.5130 |
3.0751 |
1.7729 |
| 3.9950 |
4.5270 |
2.3922 |
3.2248 |
| H15 |
5.8199 |
4.3693 |
1.0959 |
2.7733 |
3.7806 |
2.1658 |
6.4192 |
2.4767 |
1.7758 |
3.7731 |
6.0232 |
6.3881 |
4.5270 |
3.9950 |
| 2.5568 |
1.7631 |
3.1390 |
| H16 |
5.8199 |
4.3693 |
2.7733 |
1.0959 |
3.7806 |
2.1658 |
6.4192 |
2.4767 |
3.7731 |
1.7758 |
6.3881 |
6.0232 |
3.9950 |
4.5270 |
2.5568 |
| 3.1390 |
1.7631 |
| H17 |
4.4308 |
3.0089 |
1.0946 |
2.8096 |
3.1173 |
2.1811 |
4.8644 |
3.0647 |
1.7733 |
3.8183 |
4.6905 |
5.1646 |
3.2248 |
2.3922 |
1.7631 |
3.1390 |
| 2.6379 |
| H18 |
4.4308 |
3.0089 |
2.8096 |
1.0946 |
3.1173 |
2.1811 |
4.8644 |
3.0647 |
3.8183 |
1.7733 |
5.1646 |
4.6905 |
2.3922 |
3.2248 |
3.1390 |
1.7631 |
2.6379 |
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Maximum atom distance is 6.4192Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
109.403 |
|
C2 |
S5 |
C6 |
103.795 |
|
C3 |
C6 |
C4 |
112.118 |
|
C3 |
C6 |
S5 |
113.236 |
|
C4 |
C6 |
S5 |
113.236 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.855 |
|
C1 |
C2 |
H14 |
109.855 |
|
C2 |
C1 |
H7 |
110.204 |
|
C2 |
C1 |
H11 |
111.109 |
|
C2 |
C1 |
H12 |
111.109 |
|
C3 |
C6 |
H8 |
108.032 |
|
C4 |
C6 |
H8 |
108.032 |
|
S5 |
C2 |
H13 |
109.698 |
|
S5 |
C2 |
H14 |
109.698 |
|
S5 |
C6 |
H8 |
101.371 |
|
C6 |
C3 |
H9 |
111.345 |
|
C6 |
C3 |
H15 |
110.047 |
|
C6 |
C3 |
H17 |
111.337 |
|
C6 |
C4 |
H10 |
111.345 |
|
C6 |
C4 |
H16 |
110.047 |
|
C6 |
C4 |
H18 |
111.337 |
|
H7 |
C1 |
H11 |
108.084 |
|
H7 |
C1 |
H12 |
108.084 |
|
H9 |
C3 |
H15 |
108.450 |
|
H9 |
C3 |
H17 |
108.320 |
|
H10 |
C4 |
H16 |
108.450 |
|
H10 |
C4 |
H18 |
108.320 |
|
H11 |
C1 |
H12 |
108.136 |
|
H13 |
C2 |
H14 |
108.315 |
|
H15 |
C3 |
H17 |
107.202 |
|
H16 |
C4 |
H18 |
107.202 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.