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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.7321 |
0.7691 |
0.0000 |
|
-2.5254 |
1.0423 |
0.7691 |
| C2 |
1.4622 |
-0.1072 |
0.0000 |
|
-1.3516 |
0.5578 |
-0.1072 |
| C3 |
-1.4662 |
-1.0603 |
1.2702 |
|
0.8707 |
-1.7335 |
-1.0603 |
| C4 |
-1.4662 |
-1.0603 |
-1.2702 |
|
1.8399 |
0.6148 |
-1.0603 |
| S5 |
0.0000 |
0.9778 |
0.0000 |
|
0.0000 |
0.0000 |
0.9778 |
| C6 |
-1.4062 |
-0.1925 |
0.0000 |
|
1.2998 |
-0.5365 |
-0.1925 |
| H7 |
3.6144 |
0.1394 |
0.0000 |
|
-3.3410 |
1.3790 |
0.1394 |
| H8 |
-2.2640 |
0.4707 |
0.0000 |
|
2.0928 |
-0.8638 |
0.4707 |
| H9 |
-1.4461 |
-0.4437 |
2.1598 |
|
0.5127 |
-2.5481 |
-0.4437 |
| H10 |
-1.4461 |
-0.4437 |
-2.1598 |
|
2.1607 |
1.4447 |
-0.4437 |
| H11 |
2.7604 |
1.4008 |
0.8793 |
|
-2.8871 |
0.2403 |
1.4008 |
| H12 |
2.7604 |
1.4008 |
-0.8793 |
|
-2.2161 |
1.8660 |
1.4008 |
| H13 |
1.4556 |
-0.7369 |
-0.8785 |
|
-1.0103 |
1.3674 |
-0.7369 |
| H14 |
1.4556 |
-0.7369 |
0.8785 |
|
-1.6807 |
-0.2568 |
-0.7369 |
| H15 |
-2.3811 |
-1.6443 |
1.2728 |
|
1.7154 |
-2.0850 |
-1.6443 |
| H16 |
-2.3811 |
-1.6443 |
-1.2728 |
|
2.6866 |
0.2681 |
-1.6443 |
| H17 |
-0.6310 |
-1.7496 |
1.3078 |
|
0.0843 |
-1.4497 |
-1.7496 |
| H18 |
-0.6310 |
-1.7496 |
-1.3078 |
|
1.0822 |
0.9682 |
-1.7496 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5429 |
4.7524 |
4.7524 |
2.7400 |
4.2485 |
1.0839 |
5.0050 |
4.8572 |
4.8572 |
1.0831 |
1.0831 |
2.1609 |
2.1609 |
5.7956 |
5.7956 |
4.4005 |
4.4005 |
| C2 |
1.5429 |
| 3.3312 |
3.3312 |
1.8208 |
2.8697 |
2.1663 |
3.7708 |
3.6381 |
3.6381 |
2.1755 |
2.1755 |
1.0809 |
1.0809 |
4.3305 |
4.3305 |
2.9646 |
2.9646 |
| C3 |
4.7524 |
3.3312 |
| 2.5405 |
2.8138 |
1.5396 |
5.3726 |
2.1434 |
1.0825 |
3.4851 |
4.9065 |
5.3425 |
3.6412 |
2.9656 |
1.0854 |
2.7650 |
1.0835 |
2.7963 |
| C4 |
4.7524 |
3.3312 |
2.5405 |
| 2.8138 |
1.5396 |
5.3726 |
2.1434 |
3.4851 |
1.0825 |
5.3425 |
4.9065 |
2.9656 |
3.6412 |
2.7650 |
1.0854 |
2.7963 |
1.0835 |
| S5 |
2.7400 |
1.8208 |
2.8138 |
2.8138 |
| 1.8295 |
3.7104 |
2.3201 |
2.9625 |
2.9625 |
2.9278 |
2.9278 |
2.4147 |
2.4147 |
3.7637 |
3.7637 |
3.0899 |
3.0899 |
| C6 |
4.2485 |
2.8697 |
1.5396 |
1.5396 |
1.8295 |
| 5.0316 |
1.0843 |
2.1747 |
2.1747 |
4.5467 |
4.5467 |
3.0427 |
3.0427 |
2.1630 |
2.1630 |
2.1762 |
2.1762 |
| H7 |
1.0839 |
2.1663 |
5.3726 |
5.3726 |
3.7104 |
5.0316 |
| 5.8878 |
5.5329 |
5.5329 |
1.7589 |
1.7589 |
2.4900 |
2.4900 |
6.3834 |
6.3834 |
4.8272 |
4.8272 |
| H8 |
5.0050 |
3.7708 |
2.1434 |
2.1434 |
2.3201 |
1.0843 |
5.8878 |
| 2.4839 |
2.4839 |
5.1849 |
5.1849 |
4.0082 |
4.0082 |
2.4713 |
2.4713 |
3.0507 |
3.0507 |
| H9 |
4.8572 |
3.6381 |
1.0825 |
3.4851 |
2.9625 |
2.1747 |
5.5329 |
2.4839 |
| 4.3196 |
4.7682 |
5.5075 |
4.2115 |
3.1855 |
1.7614 |
3.7548 |
1.7594 |
3.7940 |
| H10 |
4.8572 |
3.6381 |
3.4851 |
1.0825 |
2.9625 |
2.1747 |
5.5329 |
2.4839 |
4.3196 |
| 5.5075 |
4.7682 |
3.1855 |
4.2115 |
3.7548 |
1.7614 |
3.7940 |
1.7594 |
| H11 |
1.0831 |
2.1755 |
4.9065 |
5.3425 |
2.9278 |
4.5467 |
1.7589 |
5.1849 |
4.7682 |
5.5075 |
| 1.7587 |
3.0598 |
2.5045 |
5.9885 |
6.3514 |
4.6487 |
5.1196 |
| H12 |
1.0831 |
2.1755 |
5.3425 |
4.9065 |
2.9278 |
4.5467 |
1.7589 |
5.1849 |
5.5075 |
4.7682 |
1.7587 |
| 2.5045 |
3.0598 |
6.3514 |
5.9885 |
5.1196 |
4.6487 |
| H13 |
2.1609 |
1.0809 |
3.6412 |
2.9656 |
2.4147 |
3.0427 |
2.4900 |
4.0082 |
4.2115 |
3.1855 |
3.0598 |
2.5045 |
| 1.7571 |
4.4913 |
3.9622 |
3.1874 |
2.3587 |
| H14 |
2.1609 |
1.0809 |
2.9656 |
3.6412 |
2.4147 |
3.0427 |
2.4900 |
4.0082 |
3.1855 |
4.2115 |
2.5045 |
3.0598 |
1.7571 |
| 3.9622 |
4.4913 |
2.3587 |
3.1874 |
| H15 |
5.7956 |
4.3305 |
1.0854 |
2.7650 |
3.7637 |
2.1630 |
6.3834 |
2.4713 |
1.7614 |
3.7548 |
5.9885 |
6.3514 |
4.4913 |
3.9622 |
| 2.5456 |
1.7536 |
3.1199 |
| H16 |
5.7956 |
4.3305 |
2.7650 |
1.0854 |
3.7637 |
2.1630 |
6.3834 |
2.4713 |
3.7548 |
1.7614 |
6.3514 |
5.9885 |
3.9622 |
4.4913 |
2.5456 |
| 3.1199 |
1.7536 |
| H17 |
4.4005 |
2.9646 |
1.0835 |
2.7963 |
3.0899 |
2.1762 |
4.8272 |
3.0507 |
1.7594 |
3.7940 |
4.6487 |
5.1196 |
3.1874 |
2.3587 |
1.7536 |
3.1199 |
| 2.6157 |
| H18 |
4.4005 |
2.9646 |
2.7963 |
1.0835 |
3.0899 |
2.1762 |
4.8272 |
3.0507 |
3.7940 |
1.7594 |
5.1196 |
4.6487 |
2.3587 |
3.1874 |
3.1199 |
1.7536 |
2.6157 |
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Maximum atom distance is 6.3834Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
108.813 |
|
C2 |
S5 |
C6 |
103.653 |
|
C3 |
C6 |
C4 |
111.190 |
|
C3 |
C6 |
S5 |
112.988 |
|
C4 |
C6 |
S5 |
112.988 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.626 |
|
C1 |
C2 |
H14 |
109.626 |
|
C2 |
C1 |
H7 |
109.879 |
|
C2 |
C1 |
H11 |
110.658 |
|
C2 |
C1 |
H12 |
110.658 |
|
C3 |
C6 |
H8 |
108.297 |
|
C4 |
C6 |
H8 |
108.297 |
|
S5 |
C2 |
H13 |
110.015 |
|
S5 |
C2 |
H14 |
110.015 |
|
S5 |
C6 |
H8 |
102.525 |
|
C6 |
C3 |
H9 |
110.865 |
|
C6 |
C3 |
H15 |
109.761 |
|
C6 |
C3 |
H17 |
110.927 |
|
C6 |
C4 |
H10 |
110.865 |
|
C6 |
C4 |
H16 |
109.761 |
|
C6 |
C4 |
H18 |
110.927 |
|
H7 |
C1 |
H11 |
108.514 |
|
H7 |
C1 |
H12 |
108.514 |
|
H9 |
C3 |
H15 |
108.675 |
|
H9 |
C3 |
H17 |
108.632 |
|
H10 |
C4 |
H16 |
108.675 |
|
H10 |
C4 |
H18 |
108.632 |
|
H11 |
C1 |
H12 |
108.556 |
|
H13 |
C2 |
H14 |
108.736 |
|
H15 |
C3 |
H17 |
107.900 |
|
H16 |
C4 |
H18 |
107.900 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.