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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
HF/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.7122 |
0.8249 |
0.0000 |
|
0.2037 |
2.7045 |
0.8249 |
| C2 |
1.4731 |
-0.0731 |
0.0000 |
|
0.1106 |
1.4690 |
-0.0731 |
| C3 |
-1.4376 |
-1.0874 |
1.2543 |
|
1.1428 |
-1.5277 |
-1.0874 |
| C4 |
-1.4376 |
-1.0874 |
-1.2543 |
|
-1.3587 |
-1.3393 |
-1.0874 |
| S5 |
-0.0148 |
0.9646 |
0.0000 |
|
-0.0011 |
-0.0148 |
0.9646 |
| C6 |
-1.4376 |
-0.2028 |
0.0000 |
|
-0.1080 |
-1.4335 |
-0.2028 |
| H7 |
3.6105 |
0.2122 |
0.0000 |
|
0.2711 |
3.6003 |
0.2122 |
| H8 |
-2.3418 |
0.3986 |
0.0000 |
|
-0.1759 |
-2.3351 |
0.3986 |
| H9 |
-1.4682 |
-0.4674 |
2.1457 |
|
2.0294 |
-1.6252 |
-0.4674 |
| H10 |
-1.4682 |
-0.4674 |
-2.1457 |
|
-2.2499 |
-1.3029 |
-0.4674 |
| H11 |
2.7163 |
1.4531 |
0.8739 |
|
1.0754 |
2.6430 |
1.4531 |
| H12 |
2.7163 |
1.4531 |
-0.8739 |
|
-0.6675 |
2.7743 |
1.4531 |
| H13 |
1.4874 |
-0.6895 |
-0.8992 |
|
-0.7850 |
1.5508 |
-0.6895 |
| H14 |
1.4874 |
-0.6895 |
0.8992 |
|
1.0084 |
1.4157 |
-0.6895 |
| H15 |
-2.3150 |
-1.7303 |
1.2389 |
|
1.0616 |
-2.4015 |
-1.7303 |
| H16 |
-2.3150 |
-1.7303 |
-1.2389 |
|
-1.4093 |
-2.2154 |
-1.7303 |
| H17 |
-0.5538 |
-1.7110 |
1.2861 |
|
1.2409 |
-0.6488 |
-1.7110 |
| H18 |
-0.5538 |
-1.7110 |
-1.2861 |
|
-1.3240 |
-0.4557 |
-1.7110 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5303 |
4.7382 |
4.7382 |
2.7306 |
4.2751 |
1.0874 |
5.0719 |
4.8733 |
4.8733 |
1.0763 |
1.0763 |
2.1452 |
2.1452 |
5.7738 |
5.7738 |
4.3303 |
4.3303 |
| C2 |
1.5303 |
| 3.3278 |
3.3278 |
1.8141 |
2.9136 |
2.1563 |
3.8439 |
3.6621 |
3.6621 |
2.1537 |
2.1537 |
1.0903 |
1.0903 |
4.3164 |
4.3164 |
2.9061 |
2.9061 |
| C3 |
4.7382 |
3.3278 |
| 2.5086 |
2.7944 |
1.5349 |
5.3615 |
2.1445 |
1.0863 |
3.4562 |
4.8841 |
5.3140 |
3.6540 |
2.9732 |
1.0878 |
2.7202 |
1.0821 |
2.7610 |
| C4 |
4.7382 |
3.3278 |
2.5086 |
| 2.7944 |
1.5349 |
5.3615 |
2.1445 |
3.4562 |
1.0863 |
5.3140 |
4.8841 |
2.9732 |
3.6540 |
2.7202 |
1.0878 |
2.7610 |
1.0821 |
| S5 |
2.7306 |
1.8141 |
2.7944 |
2.7944 |
| 1.8404 |
3.7026 |
2.3948 |
2.9609 |
2.9609 |
2.9089 |
2.9089 |
2.4086 |
2.4086 |
3.7535 |
3.7535 |
3.0172 |
3.0172 |
| C6 |
4.2751 |
2.9136 |
1.5349 |
1.5349 |
1.8404 |
| 5.0651 |
1.0859 |
2.1621 |
2.1621 |
4.5564 |
4.5564 |
3.0986 |
3.0986 |
2.1536 |
2.1536 |
2.1702 |
2.1702 |
| H7 |
1.0874 |
2.1563 |
5.3615 |
5.3615 |
3.7026 |
5.0651 |
| 5.9552 |
5.5551 |
5.5551 |
1.7616 |
1.7616 |
2.4757 |
2.4757 |
6.3577 |
6.3577 |
4.7638 |
4.7638 |
| H8 |
5.0719 |
3.8439 |
2.1445 |
2.1445 |
2.3948 |
1.0859 |
5.9552 |
| 2.4732 |
2.4732 |
5.2402 |
5.2402 |
4.0811 |
4.0811 |
2.4633 |
2.4633 |
3.0498 |
3.0498 |
| H9 |
4.8733 |
3.6621 |
1.0863 |
3.4562 |
2.9609 |
2.1621 |
5.5551 |
2.4732 |
| 4.2913 |
4.7766 |
5.5060 |
4.2493 |
3.2154 |
1.7704 |
3.7105 |
1.7668 |
3.7629 |
| H10 |
4.8733 |
3.6621 |
3.4562 |
1.0863 |
2.9609 |
2.1621 |
5.5551 |
2.4732 |
4.2913 |
| 5.5060 |
4.7766 |
3.2154 |
4.2493 |
3.7105 |
1.7704 |
3.7629 |
1.7668 |
| H11 |
1.0763 |
2.1537 |
4.8841 |
5.3140 |
2.9089 |
4.5564 |
1.7616 |
5.2402 |
4.7766 |
5.5060 |
| 1.7479 |
3.0405 |
2.4701 |
5.9650 |
6.3176 |
4.5689 |
5.0370 |
| H12 |
1.0763 |
2.1537 |
5.3140 |
4.8841 |
2.9089 |
4.5564 |
1.7616 |
5.2402 |
5.5060 |
4.7766 |
1.7479 |
| 2.4701 |
3.0405 |
6.3176 |
5.9650 |
5.0370 |
4.5689 |
| H13 |
2.1452 |
1.0903 |
3.6540 |
2.9732 |
2.4086 |
3.0986 |
2.4757 |
4.0811 |
4.2493 |
3.2154 |
3.0405 |
2.4701 |
| 1.7985 |
4.4848 |
3.9569 |
3.1600 |
2.3151 |
| H14 |
2.1452 |
1.0903 |
2.9732 |
3.6540 |
2.4086 |
3.0986 |
2.4757 |
4.0811 |
3.2154 |
4.2493 |
2.4701 |
3.0405 |
1.7985 |
| 3.9569 |
4.4848 |
2.3151 |
3.1600 |
| H15 |
5.7738 |
4.3164 |
1.0878 |
2.7202 |
3.7535 |
2.1536 |
6.3577 |
2.4633 |
1.7704 |
3.7105 |
5.9650 |
6.3176 |
4.4848 |
3.9569 |
| 2.4779 |
1.7619 |
3.0786 |
| H16 |
5.7738 |
4.3164 |
2.7202 |
1.0878 |
3.7535 |
2.1536 |
6.3577 |
2.4633 |
3.7105 |
1.7704 |
6.3176 |
5.9650 |
3.9569 |
4.4848 |
2.4779 |
| 3.0786 |
1.7619 |
| H17 |
4.3303 |
2.9061 |
1.0821 |
2.7610 |
3.0172 |
2.1702 |
4.7638 |
3.0498 |
1.7668 |
3.7629 |
4.5689 |
5.0370 |
3.1600 |
2.3151 |
1.7619 |
3.0786 |
| 2.5722 |
| H18 |
4.3303 |
2.9061 |
2.7610 |
1.0821 |
3.0172 |
2.1702 |
4.7638 |
3.0498 |
3.7629 |
1.7668 |
5.0370 |
4.5689 |
2.3151 |
3.1600 |
3.0786 |
1.7619 |
2.5722 |
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Maximum atom distance is 6.3577Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
109.175 |
|
C2 |
S5 |
C6 |
105.736 |
|
C3 |
C6 |
C4 |
109.612 |
|
C3 |
C6 |
S5 |
111.445 |
|
C4 |
C6 |
S5 |
111.445 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
108.732 |
|
C1 |
C2 |
H14 |
108.732 |
|
C2 |
C1 |
H7 |
109.770 |
|
C2 |
C1 |
H11 |
110.221 |
|
C2 |
C1 |
H12 |
110.221 |
|
C3 |
C6 |
H8 |
108.614 |
|
C4 |
C6 |
H8 |
108.614 |
|
S5 |
C2 |
H13 |
109.521 |
|
S5 |
C2 |
H14 |
109.521 |
|
S5 |
C6 |
H8 |
106.999 |
|
C6 |
C3 |
H9 |
109.974 |
|
C6 |
C3 |
H15 |
109.212 |
|
C6 |
C3 |
H17 |
110.863 |
|
C6 |
C4 |
H10 |
109.974 |
|
C6 |
C4 |
H16 |
109.212 |
|
C6 |
C4 |
H18 |
110.863 |
|
H7 |
C1 |
H11 |
109.008 |
|
H7 |
C1 |
H12 |
109.008 |
|
H9 |
C3 |
H15 |
109.039 |
|
H9 |
C3 |
H17 |
109.138 |
|
H10 |
C4 |
H16 |
109.039 |
|
H10 |
C4 |
H18 |
109.138 |
|
H11 |
C1 |
H12 |
108.582 |
|
H13 |
C2 |
H14 |
111.127 |
|
H15 |
C3 |
H17 |
108.580 |
|
H16 |
C4 |
H18 |
108.580 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.